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/snora78-d4ecd7b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/snora78-d4ecd7b3/inputs/seq.fa: 1 curr_seq: _GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC 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 127 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: 640 n_atoms_counter: 640 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((((..((((....((((........))))....))))..))))))..............(.(((((....(((((...(((........)))....))))).....))))).)......._ nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 15, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 14, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 13, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 12, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 8, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 7, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 6, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 5, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 4, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 87, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 86, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 85, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 79, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 78, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 77, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 72, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 71, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 70, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 69, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 68, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 66, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 119 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 127.000000 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/snora78-d4ecd7b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/snora78-d4ecd7b3/inputs/seq.fa: 1 curr_seq: _GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC 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 127 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: 640 n_atoms_counter: 640 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((((..((((....((((........))))....))))..))))))..............(.(((((....(((((...(((........)))....))))).....))))).)......._ nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 15, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 14, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 13, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 12, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 8, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 7, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 6, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 5, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 4, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 87, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 86, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 85, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 79, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 78, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 77, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 72, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 71, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 70, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 69, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 68, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 66, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 119 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 127.000000 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/snora78-d4ecd7b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/snora78-d4ecd7b3/inputs/seq.fa: 1 curr_seq: _GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC 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 127 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: 640 n_atoms_counter: 640 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((((..((((....((((........))))....))))..))))))..............(.(((((....(((((...(((........)))....))))).....))))).)......._ nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 15, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 14, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 13, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 12, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 8, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 7, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 6, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 5, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 4, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 87, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 86, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 85, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 79, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 78, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 77, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 72, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 71, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 70, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 69, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 68, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 66, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 119 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 127.000000 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/snora78-d4ecd7b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/snora78-d4ecd7b3/inputs/seq.fa: 1 curr_seq: _GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC 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 127 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: 640 n_atoms_counter: 640 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((((..((((....((((........))))....))))..))))))..............(.(((((....(((((...(((........)))....))))).....))))).)......._ nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 15, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 14, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 13, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 12, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 8, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 7, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 6, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 5, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 4, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 87, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 86, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 85, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 79, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 78, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 77, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 72, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 71, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 70, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 69, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 68, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 66, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 119 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 127.000000 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/snora78-d4ecd7b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/snora78-d4ecd7b3/inputs/seq.fa: 1 curr_seq: _GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC 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 127 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: 640 n_atoms_counter: 640 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((((..((((....((((........))))....))))..))))))..............(.(((((....(((((...(((........)))....))))).....))))).)......._ nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 15, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 14, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 13, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 12, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 8, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 7, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 6, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 5, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 4, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 87, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 86, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 85, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 79, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 78, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 77, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 72, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 71, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 70, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 69, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 68, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 66, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 119 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 127.000000 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/snora78-d4ecd7b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/snora78-d4ecd7b3/inputs/seq.fa: 1 curr_seq: _GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC 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 127 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: 640 n_atoms_counter: 640 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((((..((((....((((........))))....))))..))))))..............(.(((((....(((((...(((........)))....))))).....))))).)......._ nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 15, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 14, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 13, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 12, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 8, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 7, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 6, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 5, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 4, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 87, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 86, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 85, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 79, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 78, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 77, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 72, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 71, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 70, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 69, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 68, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 66, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 119 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 127.000000 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/snora78-d4ecd7b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/snora78-d4ecd7b3/inputs/seq.fa: 1 curr_seq: _GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC 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 127 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: 640 n_atoms_counter: 640 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((((..((((....((((........))))....))))..))))))..............(.(((((....(((((...(((........)))....))))).....))))).)......._ nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 15, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 14, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 13, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 12, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 8, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 7, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 6, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 5, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 4, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 87, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 86, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 85, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 79, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 78, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 77, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 72, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 71, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 70, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 69, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 68, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 66, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 119 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 127.000000 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/snora78-d4ecd7b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/snora78-d4ecd7b3/inputs/seq.fa: 1 curr_seq: _GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC 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 127 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: 640 n_atoms_counter: 640 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((((..((((....((((........))))....))))..))))))..............(.(((((....(((((...(((........)))....))))).....))))).)......._ nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 15, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 14, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 13, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 12, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 8, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 7, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 6, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 5, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 4, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 87, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 86, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 85, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 79, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 78, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 77, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 72, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 71, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 70, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 69, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 68, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 66, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 119 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 127.000000 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/snora78-d4ecd7b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/snora78-d4ecd7b3/inputs/seq.fa: 1 curr_seq: _GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC 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 127 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: 640 n_atoms_counter: 640 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((((..((((....((((........))))....))))..))))))..............(.(((((....(((((...(((........)))....))))).....))))).)......._ nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 15, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 14, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 13, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 12, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 8, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 7, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 6, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 5, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 4, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 87, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 86, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 85, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 79, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 78, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 77, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 72, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 71, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 70, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 69, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 68, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 66, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 119 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 127.000000 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/snora78-d4ecd7b3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/snora78-d4ecd7b3/inputs/seq.fa: 1 curr_seq: _GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUGGUUGAAAAUCGCCCCCGGCUUUGGCCGUGGCCGCGGGUGAGAUUCGGCGCCCAGAGCCCCCGGGGGCCUCAGCUCACCGCGCGCUGCCCCAUGUGCGGCGGUGAAACCCAGGCCCCGACAGGC 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 127 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: 640 n_atoms_counter: 640 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((((..((((....((((........))))....))))..))))))..............(.(((((....(((((...(((........)))....))))).....))))).)......._ nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 21, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 20, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 15, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 14, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 13, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 12, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 9, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 8, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 7, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 6, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 5, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 4, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 87, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 86, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 85, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 80, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 79, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 78, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 77, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 72, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 71, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 70, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 69, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 68, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 66, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 119 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 127.000000 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: 2458.741620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2458.741620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.215233 (E_RNA) where: Base-Base interactions energy: -12.738 where: short stacking energy: -12.738 Base-Backbone interact. energy: -0.000 local terms energy: -494.476790 where: bonds (distance) C4'-P energy: -123.390 bonds (distance) P-C4' energy: -114.515 flat angles C4'-P-C4' energy: -93.247 flat angles P-C4'-P energy: -106.664 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 2965.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 2458.741620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2458.741620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.215233 (E_RNA) where: Base-Base interactions energy: -12.738 where: short stacking energy: -12.738 Base-Backbone interact. energy: -0.000 local terms energy: -494.476790 where: bonds (distance) C4'-P energy: -123.390 bonds (distance) P-C4' energy: -114.515 flat angles C4'-P-C4' energy: -93.247 flat angles P-C4'-P energy: -106.664 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 2965.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 2458.741620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2458.741620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.215233 (E_RNA) where: Base-Base interactions energy: -12.738 where: short stacking energy: -12.738 Base-Backbone interact. energy: -0.000 local terms energy: -494.476790 where: bonds (distance) C4'-P energy: -123.390 bonds (distance) P-C4' energy: -114.515 flat angles C4'-P-C4' energy: -93.247 flat angles P-C4'-P energy: -106.664 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 2965.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 2458.741620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2458.741620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.215233 (E_RNA) where: Base-Base interactions energy: -12.738 where: short stacking energy: -12.738 Base-Backbone interact. energy: -0.000 local terms energy: -494.476790 where: bonds (distance) C4'-P energy: -123.390 bonds (distance) P-C4' energy: -114.515 flat angles C4'-P-C4' energy: -93.247 flat angles P-C4'-P energy: -106.664 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 2965.957 (S_DIST_RNA) chem. 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: 2458.741620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2458.741620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.215233 (E_RNA) where: Base-Base interactions energy: -12.738 where: short stacking energy: -12.738 Base-Backbone interact. energy: -0.000 local terms energy: -494.476790 where: bonds (distance) C4'-P energy: -123.390 bonds (distance) P-C4' energy: -114.515 flat angles C4'-P-C4' energy: -93.247 flat angles P-C4'-P energy: -106.664 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 2965.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 2458.741620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2458.741620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.215233 (E_RNA) where: Base-Base interactions energy: -12.738 where: short stacking energy: -12.738 Base-Backbone interact. energy: -0.000 local terms energy: -494.476790 where: bonds (distance) C4'-P energy: -123.390 bonds (distance) P-C4' energy: -114.515 flat angles C4'-P-C4' energy: -93.247 flat angles P-C4'-P energy: -106.664 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 2965.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 2458.741620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2458.741620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.215233 (E_RNA) where: Base-Base interactions energy: -12.738 where: short stacking energy: -12.738 Base-Backbone interact. energy: -0.000 local terms energy: -494.476790 where: bonds (distance) C4'-P energy: -123.390 bonds (distance) P-C4' energy: -114.515 flat angles C4'-P-C4' energy: -93.247 flat angles P-C4'-P energy: -106.664 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 2965.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 2458.741620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2458.741620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.215233 (E_RNA) where: Base-Base interactions energy: -12.738 where: short stacking energy: -12.738 Base-Backbone interact. energy: -0.000 local terms energy: -494.476790 where: bonds (distance) C4'-P energy: -123.390 bonds (distance) P-C4' energy: -114.515 flat angles C4'-P-C4' energy: -93.247 flat angles P-C4'-P energy: -106.664 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 2965.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 2458.741620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2458.741620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.215233 (E_RNA) where: Base-Base interactions energy: -12.738 where: short stacking energy: -12.738 Base-Backbone interact. energy: -0.000 local terms energy: -494.476790 where: bonds (distance) C4'-P energy: -123.390 bonds (distance) P-C4' energy: -114.515 flat angles C4'-P-C4' energy: -93.247 flat angles P-C4'-P energy: -106.664 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 2965.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 2458.741620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2458.741620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.215233 (E_RNA) where: Base-Base interactions energy: -12.738 where: short stacking energy: -12.738 Base-Backbone interact. energy: -0.000 local terms energy: -494.476790 where: bonds (distance) C4'-P energy: -123.390 bonds (distance) P-C4' energy: -114.515 flat angles C4'-P-C4' energy: -93.247 flat angles P-C4'-P energy: -106.664 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 2965.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1011.123839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.123839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.134175 (E_RNA) where: Base-Base interactions energy: -662.062 where: short stacking energy: -307.545 Base-Backbone interact. energy: 1.890 local terms energy: -359.961932 where: bonds (distance) C4'-P energy: -80.355 bonds (distance) P-C4' energy: -85.434 flat angles C4'-P-C4' energy: -72.576 flat angles P-C4'-P energy: -42.711 tors. eta vs tors. theta energy: -78.886 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -944.361421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.361421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.426048 (E_RNA) where: Base-Base interactions energy: -626.997 where: short stacking energy: -283.182 Base-Backbone interact. energy: -0.894 local terms energy: -329.534572 where: bonds (distance) C4'-P energy: -83.337 bonds (distance) P-C4' energy: -64.797 flat angles C4'-P-C4' energy: -71.068 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -61.672 Dist. restrs. and SS energy: 13.065 (S_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: -865.640478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.640478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.659671 (E_RNA) where: Base-Base interactions energy: -547.010 where: short stacking energy: -297.344 Base-Backbone interact. energy: 0.202 local terms energy: -342.851540 where: bonds (distance) C4'-P energy: -85.192 bonds (distance) P-C4' energy: -81.545 flat angles C4'-P-C4' energy: -62.626 flat angles P-C4'-P energy: -48.884 tors. eta vs tors. theta energy: -64.604 Dist. restrs. and SS energy: 24.019 (S_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: -905.288795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.288795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.034675 (E_RNA) where: Base-Base interactions energy: -597.630 where: short stacking energy: -289.295 Base-Backbone interact. energy: -0.831 local terms energy: -320.573691 where: bonds (distance) C4'-P energy: -74.228 bonds (distance) P-C4' energy: -71.155 flat angles C4'-P-C4' energy: -64.957 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -68.820 Dist. restrs. and SS energy: 13.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -767.982003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.982003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.300136 (E_RNA) where: Base-Base interactions energy: -509.517 where: short stacking energy: -213.228 Base-Backbone interact. energy: 0.397 local terms energy: -287.180758 where: bonds (distance) C4'-P energy: -70.579 bonds (distance) P-C4' energy: -76.896 flat angles C4'-P-C4' energy: -70.900 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 28.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -971.332205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.332205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.410272 (E_RNA) where: Base-Base interactions energy: -655.792 where: short stacking energy: -287.684 Base-Backbone interact. energy: -2.170 local terms energy: -315.448276 where: bonds (distance) C4'-P energy: -58.494 bonds (distance) P-C4' energy: -68.129 flat angles C4'-P-C4' energy: -78.976 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -67.935 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -817.885567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.885567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.029163 (E_RNA) where: Base-Base interactions energy: -555.412 where: short stacking energy: -257.438 Base-Backbone interact. energy: -0.464 local terms energy: -285.153015 where: bonds (distance) C4'-P energy: -70.321 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -57.926 Dist. restrs. and SS energy: 23.144 (S_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: -712.034779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.034779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.213207 (E_RNA) where: Base-Base interactions energy: -472.100 where: short stacking energy: -218.539 Base-Backbone interact. energy: -1.240 local terms energy: -261.872706 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -68.119 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 23.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -771.046104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.046104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.497674 (E_RNA) where: Base-Base interactions energy: -516.029 where: short stacking energy: -211.209 Base-Backbone interact. energy: -1.541 local terms energy: -268.927990 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -60.745 flat angles C4'-P-C4' energy: -60.682 flat angles P-C4'-P energy: -47.842 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 15.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -492.018178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.018178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.177128 (E_RNA) where: Base-Base interactions energy: -307.774 where: short stacking energy: -148.369 Base-Backbone interact. energy: -2.674 local terms energy: -210.728686 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -73.859 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 29.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1108.607482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.607482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.055782 (E_RNA) where: Base-Base interactions energy: -747.128 where: short stacking energy: -334.790 Base-Backbone interact. energy: -1.049 local terms energy: -367.878781 where: bonds (distance) C4'-P energy: -77.374 bonds (distance) P-C4' energy: -85.059 flat angles C4'-P-C4' energy: -83.451 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -79.517 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1015.578718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.578718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.559043 (E_RNA) where: Base-Base interactions energy: -668.504 where: short stacking energy: -306.805 Base-Backbone interact. energy: -0.584 local terms energy: -363.470749 where: bonds (distance) C4'-P energy: -63.338 bonds (distance) P-C4' energy: -86.189 flat angles C4'-P-C4' energy: -84.580 flat angles P-C4'-P energy: -49.853 tors. eta vs tors. theta energy: -79.511 Dist. restrs. and SS energy: 16.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1091.909785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.909785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.030013 (E_RNA) where: Base-Base interactions energy: -730.933 where: short stacking energy: -317.428 Base-Backbone interact. energy: -0.366 local terms energy: -362.731523 where: bonds (distance) C4'-P energy: -75.873 bonds (distance) P-C4' energy: -78.767 flat angles C4'-P-C4' energy: -66.822 flat angles P-C4'-P energy: -56.040 tors. eta vs tors. theta energy: -85.230 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1022.584083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.584083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.023094 (E_RNA) where: Base-Base interactions energy: -673.933 where: short stacking energy: -317.867 Base-Backbone interact. energy: -1.956 local terms energy: -361.134624 where: bonds (distance) C4'-P energy: -75.124 bonds (distance) P-C4' energy: -73.274 flat angles C4'-P-C4' energy: -83.256 flat angles P-C4'-P energy: -49.062 tors. eta vs tors. theta energy: -80.418 Dist. restrs. and SS energy: 14.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -842.831613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.831613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.002781 (E_RNA) where: Base-Base interactions energy: -562.880 where: short stacking energy: -275.942 Base-Backbone interact. energy: -0.520 local terms energy: -293.602773 where: bonds (distance) C4'-P energy: -66.126 bonds (distance) P-C4' energy: -66.737 flat angles C4'-P-C4' energy: -74.800 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 14.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1158.205184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.205184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.712217 (E_RNA) where: Base-Base interactions energy: -830.751 where: short stacking energy: -355.497 Base-Backbone interact. energy: 2.421 local terms energy: -330.382175 where: bonds (distance) C4'-P energy: -65.557 bonds (distance) P-C4' energy: -71.762 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -90.347 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -999.917140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.917140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.148920 (E_RNA) where: Base-Base interactions energy: -694.315 where: short stacking energy: -278.413 Base-Backbone interact. energy: -0.941 local terms energy: -311.893483 where: bonds (distance) C4'-P energy: -71.265 bonds (distance) P-C4' energy: -69.876 flat angles C4'-P-C4' energy: -76.956 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -64.449 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -921.061926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.061926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.586863 (E_RNA) where: Base-Base interactions energy: -631.062 where: short stacking energy: -259.432 Base-Backbone interact. energy: -0.454 local terms energy: -297.071652 where: bonds (distance) C4'-P energy: -73.950 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -68.904 flat angles P-C4'-P energy: -45.435 tors. eta vs tors. theta energy: -58.589 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -804.987795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.987795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.680282 (E_RNA) where: Base-Base interactions energy: -547.924 where: short stacking energy: -263.876 Base-Backbone interact. energy: -0.566 local terms energy: -272.190450 where: bonds (distance) C4'-P energy: -64.158 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -66.997 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: 15.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -694.087185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.087185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.495257 (E_RNA) where: Base-Base interactions energy: -484.785 where: short stacking energy: -207.704 Base-Backbone interact. energy: -1.324 local terms energy: -226.386339 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -62.100 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 18.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1172.634086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.634086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.744588 (E_RNA) where: Base-Base interactions energy: -788.326 where: short stacking energy: -340.073 Base-Backbone interact. energy: -1.258 local terms energy: -388.160674 where: bonds (distance) C4'-P energy: -87.806 bonds (distance) P-C4' energy: -87.733 flat angles C4'-P-C4' energy: -88.524 flat angles P-C4'-P energy: -47.571 tors. eta vs tors. theta energy: -76.526 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1058.479522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.479522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.034357 (E_RNA) where: Base-Base interactions energy: -699.388 where: short stacking energy: -328.775 Base-Backbone interact. energy: -1.578 local terms energy: -366.068972 where: bonds (distance) C4'-P energy: -73.321 bonds (distance) P-C4' energy: -86.010 flat angles C4'-P-C4' energy: -73.853 flat angles P-C4'-P energy: -60.204 tors. eta vs tors. theta energy: -72.681 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1158.735590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.735590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.932322 (E_RNA) where: Base-Base interactions energy: -769.396 where: short stacking energy: -366.912 Base-Backbone interact. energy: -0.553 local terms energy: -392.982908 where: bonds (distance) C4'-P energy: -78.356 bonds (distance) P-C4' energy: -78.550 flat angles C4'-P-C4' energy: -87.836 flat angles P-C4'-P energy: -58.078 tors. eta vs tors. theta energy: -90.163 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1059.245943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.245943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.290111 (E_RNA) where: Base-Base interactions energy: -724.129 where: short stacking energy: -332.531 Base-Backbone interact. energy: -0.189 local terms energy: -344.972453 where: bonds (distance) C4'-P energy: -73.515 bonds (distance) P-C4' energy: -70.760 flat angles C4'-P-C4' energy: -82.407 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -77.996 Dist. restrs. and SS energy: 10.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1215.505435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.505435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.248859 (E_RNA) where: Base-Base interactions energy: -833.631 where: short stacking energy: -354.893 Base-Backbone interact. energy: -0.503 local terms energy: -382.114375 where: bonds (distance) C4'-P energy: -78.614 bonds (distance) P-C4' energy: -77.209 flat angles C4'-P-C4' energy: -89.896 flat angles P-C4'-P energy: -54.163 tors. eta vs tors. theta energy: -82.232 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -939.901405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.901405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.212857 (E_RNA) where: Base-Base interactions energy: -677.712 where: short stacking energy: -280.269 Base-Backbone interact. energy: -0.784 local terms energy: -268.716424 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -66.139 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -59.529 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1066.598701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.598701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.237346 (E_RNA) where: Base-Base interactions energy: -762.010 where: short stacking energy: -300.895 Base-Backbone interact. energy: 1.866 local terms energy: -310.093511 where: bonds (distance) C4'-P energy: -58.521 bonds (distance) P-C4' energy: -69.712 flat angles C4'-P-C4' energy: -76.873 flat angles P-C4'-P energy: -46.257 tors. eta vs tors. theta energy: -58.731 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -951.378915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.378915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.825098 (E_RNA) where: Base-Base interactions energy: -656.869 where: short stacking energy: -277.876 Base-Backbone interact. energy: 0.239 local terms energy: -298.195533 where: bonds (distance) C4'-P energy: -56.806 bonds (distance) P-C4' energy: -69.925 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -54.538 tors. eta vs tors. theta energy: -55.663 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -909.598682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.598682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.774219 (E_RNA) where: Base-Base interactions energy: -619.552 where: short stacking energy: -268.939 Base-Backbone interact. energy: -0.907 local terms energy: -299.315349 where: bonds (distance) C4'-P energy: -54.938 bonds (distance) P-C4' energy: -71.024 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -71.204 Dist. restrs. and SS energy: 10.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -704.293880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.293880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.829071 (E_RNA) where: Base-Base interactions energy: -459.969 where: short stacking energy: -190.102 Base-Backbone interact. energy: -1.208 local terms energy: -259.651536 where: bonds (distance) C4'-P energy: -60.707 bonds (distance) P-C4' energy: -64.438 flat angles C4'-P-C4' energy: -71.133 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 16.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1251.735739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.735739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.040374 (E_RNA) where: Base-Base interactions energy: -862.068 where: short stacking energy: -353.322 Base-Backbone interact. energy: -1.999 local terms energy: -390.974107 where: bonds (distance) C4'-P energy: -74.926 bonds (distance) P-C4' energy: -87.777 flat angles C4'-P-C4' energy: -76.829 flat angles P-C4'-P energy: -54.420 tors. eta vs tors. theta energy: -97.022 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1214.934720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.934720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.783223 (E_RNA) where: Base-Base interactions energy: -832.977 where: short stacking energy: -343.624 Base-Backbone interact. energy: -1.781 local terms energy: -384.024416 where: bonds (distance) C4'-P energy: -78.325 bonds (distance) P-C4' energy: -76.100 flat angles C4'-P-C4' energy: -89.241 flat angles P-C4'-P energy: -62.619 tors. eta vs tors. theta energy: -77.740 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1063.888707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.888707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.792606 (E_RNA) where: Base-Base interactions energy: -734.480 where: short stacking energy: -320.722 Base-Backbone interact. energy: -1.396 local terms energy: -341.916168 where: bonds (distance) C4'-P energy: -70.917 bonds (distance) P-C4' energy: -75.375 flat angles C4'-P-C4' energy: -71.764 flat angles P-C4'-P energy: -53.979 tors. eta vs tors. theta energy: -69.881 Dist. restrs. and SS energy: 13.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1204.557591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.557591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.649997 (E_RNA) where: Base-Base interactions energy: -847.957 where: short stacking energy: -352.060 Base-Backbone interact. energy: -0.600 local terms energy: -357.093417 where: bonds (distance) C4'-P energy: -62.645 bonds (distance) P-C4' energy: -77.229 flat angles C4'-P-C4' energy: -74.602 flat angles P-C4'-P energy: -58.738 tors. eta vs tors. theta energy: -83.879 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1088.396563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.396563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.368863 (E_RNA) where: Base-Base interactions energy: -754.435 where: short stacking energy: -325.100 Base-Backbone interact. energy: -0.353 local terms energy: -347.580244 where: bonds (distance) C4'-P energy: -71.334 bonds (distance) P-C4' energy: -72.222 flat angles C4'-P-C4' energy: -76.362 flat angles P-C4'-P energy: -53.738 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: 13.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1130.768566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.768566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.751171 (E_RNA) where: Base-Base interactions energy: -808.200 where: short stacking energy: -336.744 Base-Backbone interact. energy: 0.382 local terms energy: -331.932930 where: bonds (distance) C4'-P energy: -65.993 bonds (distance) P-C4' energy: -70.734 flat angles C4'-P-C4' energy: -70.236 flat angles P-C4'-P energy: -47.906 tors. eta vs tors. theta energy: -77.064 Dist. restrs. and SS energy: 8.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1035.599663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.599663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.085607 (E_RNA) where: Base-Base interactions energy: -722.498 where: short stacking energy: -286.546 Base-Backbone interact. energy: -1.377 local terms energy: -321.209995 where: bonds (distance) C4'-P energy: -75.604 bonds (distance) P-C4' energy: -66.259 flat angles C4'-P-C4' energy: -70.891 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -65.496 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1088.702050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.702050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.471563 (E_RNA) where: Base-Base interactions energy: -767.546 where: short stacking energy: -317.002 Base-Backbone interact. energy: -0.200 local terms energy: -322.725502 where: bonds (distance) C4'-P energy: -71.813 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -71.222 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -84.441 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -893.737300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.737300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.806783 (E_RNA) where: Base-Base interactions energy: -620.155 where: short stacking energy: -274.336 Base-Backbone interact. energy: -1.171 local terms energy: -294.480951 where: bonds (distance) C4'-P energy: -64.452 bonds (distance) P-C4' energy: -59.390 flat angles C4'-P-C4' energy: -66.916 flat angles P-C4'-P energy: -49.535 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 22.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -844.758972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.758972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.121195 (E_RNA) where: Base-Base interactions energy: -583.976 where: short stacking energy: -231.451 Base-Backbone interact. energy: 6.169 local terms energy: -277.314292 where: bonds (distance) C4'-P energy: -64.642 bonds (distance) P-C4' energy: -73.618 flat angles C4'-P-C4' energy: -69.040 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 10.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1251.718657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.718657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.467364 (E_RNA) where: Base-Base interactions energy: -859.116 where: short stacking energy: -368.850 Base-Backbone interact. energy: 0.024 local terms energy: -398.374440 where: bonds (distance) C4'-P energy: -82.990 bonds (distance) P-C4' energy: -76.958 flat angles C4'-P-C4' energy: -87.535 flat angles P-C4'-P energy: -56.261 tors. eta vs tors. theta energy: -94.631 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1208.579445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.579445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.887255 (E_RNA) where: Base-Base interactions energy: -841.991 where: short stacking energy: -343.408 Base-Backbone interact. energy: -0.147 local terms energy: -370.748935 where: bonds (distance) C4'-P energy: -84.309 bonds (distance) P-C4' energy: -64.201 flat angles C4'-P-C4' energy: -82.810 flat angles P-C4'-P energy: -55.391 tors. eta vs tors. theta energy: -84.037 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1304.260979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.260979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.575313 (E_RNA) where: Base-Base interactions energy: -897.388 where: short stacking energy: -397.236 Base-Backbone interact. energy: -0.749 local terms energy: -406.438329 where: bonds (distance) C4'-P energy: -80.661 bonds (distance) P-C4' energy: -86.040 flat angles C4'-P-C4' energy: -86.164 flat angles P-C4'-P energy: -51.861 tors. eta vs tors. theta energy: -101.713 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1114.561480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.561480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.148595 (E_RNA) where: Base-Base interactions energy: -773.052 where: short stacking energy: -347.165 Base-Backbone interact. energy: -1.401 local terms energy: -350.696035 where: bonds (distance) C4'-P energy: -71.953 bonds (distance) P-C4' energy: -73.836 flat angles C4'-P-C4' energy: -70.737 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -92.940 Dist. restrs. and SS energy: 10.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1187.587360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.587360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.213200 (E_RNA) where: Base-Base interactions energy: -864.285 where: short stacking energy: -354.939 Base-Backbone interact. energy: -0.676 local terms energy: -325.252132 where: bonds (distance) C4'-P energy: -63.856 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -72.806 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -89.820 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1058.126128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.126128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.676881 (E_RNA) where: Base-Base interactions energy: -729.550 where: short stacking energy: -324.003 Base-Backbone interact. energy: 1.339 local terms energy: -341.466301 where: bonds (distance) C4'-P energy: -65.370 bonds (distance) P-C4' energy: -78.829 flat angles C4'-P-C4' energy: -73.410 flat angles P-C4'-P energy: -47.748 tors. eta vs tors. theta energy: -76.108 Dist. restrs. and SS energy: 11.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1112.455147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.455147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.595539 (E_RNA) where: Base-Base interactions energy: -783.027 where: short stacking energy: -308.759 Base-Backbone interact. energy: -0.313 local terms energy: -330.255119 where: bonds (distance) C4'-P energy: -75.875 bonds (distance) P-C4' energy: -61.324 flat angles C4'-P-C4' energy: -73.340 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -75.184 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1067.374112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.374112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.804721 (E_RNA) where: Base-Base interactions energy: -758.075 where: short stacking energy: -327.948 Base-Backbone interact. energy: -0.749 local terms energy: -313.980189 where: bonds (distance) C4'-P energy: -60.987 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -67.173 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -84.783 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -878.727220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.727220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.562634 (E_RNA) where: Base-Base interactions energy: -588.529 where: short stacking energy: -259.803 Base-Backbone interact. energy: 0.322 local terms energy: -305.356263 where: bonds (distance) C4'-P energy: -72.145 bonds (distance) P-C4' energy: -70.839 flat angles C4'-P-C4' energy: -72.430 flat angles P-C4'-P energy: -42.323 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 14.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -929.375910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.375910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.886317 (E_RNA) where: Base-Base interactions energy: -654.746 where: short stacking energy: -268.451 Base-Backbone interact. energy: 0.190 local terms energy: -285.330214 where: bonds (distance) C4'-P energy: -62.964 bonds (distance) P-C4' energy: -60.403 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -52.200 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 10.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1289.309980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.309980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.137565 (E_RNA) where: Base-Base interactions energy: -891.900 where: short stacking energy: -391.549 Base-Backbone interact. energy: -1.115 local terms energy: -401.122279 where: bonds (distance) C4'-P energy: -82.024 bonds (distance) P-C4' energy: -77.809 flat angles C4'-P-C4' energy: -88.839 flat angles P-C4'-P energy: -60.210 tors. eta vs tors. theta energy: -92.239 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1331.059576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.059576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.125990 (E_RNA) where: Base-Base interactions energy: -936.732 where: short stacking energy: -399.594 Base-Backbone interact. energy: 0.420 local terms energy: -395.813721 where: bonds (distance) C4'-P energy: -65.624 bonds (distance) P-C4' energy: -79.491 flat angles C4'-P-C4' energy: -88.433 flat angles P-C4'-P energy: -55.210 tors. eta vs tors. theta energy: -107.056 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1200.920702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.920702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.824529 (E_RNA) where: Base-Base interactions energy: -831.179 where: short stacking energy: -378.450 Base-Backbone interact. energy: -1.420 local terms energy: -373.225365 where: bonds (distance) C4'-P energy: -66.789 bonds (distance) P-C4' energy: -70.588 flat angles C4'-P-C4' energy: -84.191 flat angles P-C4'-P energy: -59.030 tors. eta vs tors. theta energy: -92.628 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1259.459464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.459464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.903971 (E_RNA) where: Base-Base interactions energy: -890.022 where: short stacking energy: -362.998 Base-Backbone interact. energy: 0.239 local terms energy: -375.120685 where: bonds (distance) C4'-P energy: -77.767 bonds (distance) P-C4' energy: -69.405 flat angles C4'-P-C4' energy: -77.770 flat angles P-C4'-P energy: -51.316 tors. eta vs tors. theta energy: -98.862 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1092.699234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.699234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.346916 (E_RNA) where: Base-Base interactions energy: -747.360 where: short stacking energy: -336.591 Base-Backbone interact. energy: 1.339 local terms energy: -353.325320 where: bonds (distance) C4'-P energy: -72.610 bonds (distance) P-C4' energy: -77.883 flat angles C4'-P-C4' energy: -72.820 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -90.244 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1182.598016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.598016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.896205 (E_RNA) where: Base-Base interactions energy: -858.157 where: short stacking energy: -354.152 Base-Backbone interact. energy: 2.212 local terms energy: -327.951546 where: bonds (distance) C4'-P energy: -70.259 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -70.184 flat angles P-C4'-P energy: -46.753 tors. eta vs tors. theta energy: -79.094 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1000.054131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.054131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.583325 (E_RNA) where: Base-Base interactions energy: -690.427 where: short stacking energy: -290.555 Base-Backbone interact. energy: -0.118 local terms energy: -319.038114 where: bonds (distance) C4'-P energy: -61.276 bonds (distance) P-C4' energy: -60.390 flat angles C4'-P-C4' energy: -74.572 flat angles P-C4'-P energy: -53.474 tors. eta vs tors. theta energy: -69.326 Dist. restrs. and SS energy: 9.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -899.707337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.707337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.284459 (E_RNA) where: Base-Base interactions energy: -615.580 where: short stacking energy: -253.644 Base-Backbone interact. energy: -0.609 local terms energy: -292.095129 where: bonds (distance) C4'-P energy: -66.596 bonds (distance) P-C4' energy: -64.187 flat angles C4'-P-C4' energy: -75.270 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1116.571601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.571601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.064498 (E_RNA) where: Base-Base interactions energy: -790.395 where: short stacking energy: -317.880 Base-Backbone interact. energy: -3.105 local terms energy: -327.564921 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -62.058 flat angles C4'-P-C4' energy: -81.108 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -90.017 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -950.723210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.723210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.365133 (E_RNA) where: Base-Base interactions energy: -675.539 where: short stacking energy: -297.291 Base-Backbone interact. energy: 0.495 local terms energy: -290.321126 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -67.094 flat angles C4'-P-C4' energy: -61.646 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -67.753 Dist. restrs. and SS energy: 14.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1384.059844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.059844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.740548 (E_RNA) where: Base-Base interactions energy: -954.807 where: short stacking energy: -425.157 Base-Backbone interact. energy: -1.566 local terms energy: -428.367262 where: bonds (distance) C4'-P energy: -84.106 bonds (distance) P-C4' energy: -85.175 flat angles C4'-P-C4' energy: -91.881 flat angles P-C4'-P energy: -59.749 tors. eta vs tors. theta energy: -107.457 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1295.977152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.977152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.626655 (E_RNA) where: Base-Base interactions energy: -890.735 where: short stacking energy: -390.530 Base-Backbone interact. energy: -1.163 local terms energy: -408.728223 where: bonds (distance) C4'-P energy: -80.649 bonds (distance) P-C4' energy: -75.081 flat angles C4'-P-C4' energy: -98.930 flat angles P-C4'-P energy: -56.168 tors. eta vs tors. theta energy: -97.901 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1315.084811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.084811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.521768 (E_RNA) where: Base-Base interactions energy: -955.757 where: short stacking energy: -401.549 Base-Backbone interact. energy: 0.902 local terms energy: -363.666875 where: bonds (distance) C4'-P energy: -67.102 bonds (distance) P-C4' energy: -72.702 flat angles C4'-P-C4' energy: -73.563 flat angles P-C4'-P energy: -49.856 tors. eta vs tors. theta energy: -100.443 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1174.175383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.175383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.256655 (E_RNA) where: Base-Base interactions energy: -834.272 where: short stacking energy: -346.247 Base-Backbone interact. energy: 1.179 local terms energy: -345.163599 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -71.609 flat angles C4'-P-C4' energy: -79.142 flat angles P-C4'-P energy: -53.845 tors. eta vs tors. theta energy: -88.025 Dist. restrs. and SS energy: 4.081 (S_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: 8 Temperature: 1.100000 Total energy: -1226.404630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.404630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.119932 (E_RNA) where: Base-Base interactions energy: -865.290 where: short stacking energy: -344.616 Base-Backbone interact. energy: -2.015 local terms energy: -360.815398 where: bonds (distance) C4'-P energy: -73.322 bonds (distance) P-C4' energy: -72.214 flat angles C4'-P-C4' energy: -75.440 flat angles P-C4'-P energy: -53.144 tors. eta vs tors. theta energy: -86.695 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1091.574139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.574139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.280085 (E_RNA) where: Base-Base interactions energy: -747.981 where: short stacking energy: -335.210 Base-Backbone interact. energy: -1.875 local terms energy: -355.424479 where: bonds (distance) C4'-P energy: -64.869 bonds (distance) P-C4' energy: -79.158 flat angles C4'-P-C4' energy: -79.120 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -89.471 Dist. restrs. and SS energy: 13.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1030.093804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.093804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.252439 (E_RNA) where: Base-Base interactions energy: -704.564 where: short stacking energy: -293.627 Base-Backbone interact. energy: -1.376 local terms energy: -333.312680 where: bonds (distance) C4'-P energy: -74.971 bonds (distance) P-C4' energy: -70.646 flat angles C4'-P-C4' energy: -78.014 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -72.873 Dist. restrs. and SS energy: 9.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -923.924557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.924557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.397672 (E_RNA) where: Base-Base interactions energy: -640.784 where: short stacking energy: -262.426 Base-Backbone interact. energy: -2.556 local terms energy: -288.057989 where: bonds (distance) C4'-P energy: -59.632 bonds (distance) P-C4' energy: -75.751 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -57.140 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1127.742199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.742199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.008804 (E_RNA) where: Base-Base interactions energy: -791.450 where: short stacking energy: -338.782 Base-Backbone interact. energy: 6.268 local terms energy: -343.826108 where: bonds (distance) C4'-P energy: -66.606 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -85.100 flat angles P-C4'-P energy: -59.323 tors. eta vs tors. theta energy: -82.510 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -962.463153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.463153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.859467 (E_RNA) where: Base-Base interactions energy: -683.900 where: short stacking energy: -287.930 Base-Backbone interact. energy: 0.866 local terms energy: -288.824826 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -68.467 flat angles C4'-P-C4' energy: -63.765 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -62.267 Dist. restrs. and SS energy: 9.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1390.551710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.551710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.858220 (E_RNA) where: Base-Base interactions energy: -969.666 where: short stacking energy: -427.121 Base-Backbone interact. energy: -1.293 local terms energy: -419.898784 where: bonds (distance) C4'-P energy: -82.085 bonds (distance) P-C4' energy: -76.843 flat angles C4'-P-C4' energy: -91.787 flat angles P-C4'-P energy: -56.909 tors. eta vs tors. theta energy: -112.273 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1418.645762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.645762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.809205 (E_RNA) where: Base-Base interactions energy: -989.120 where: short stacking energy: -416.223 Base-Backbone interact. energy: -1.452 local terms energy: -433.237263 where: bonds (distance) C4'-P energy: -80.073 bonds (distance) P-C4' energy: -88.364 flat angles C4'-P-C4' energy: -84.028 flat angles P-C4'-P energy: -69.730 tors. eta vs tors. theta energy: -111.042 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1276.327911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.327911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.128391 (E_RNA) where: Base-Base interactions energy: -896.020 where: short stacking energy: -374.020 Base-Backbone interact. energy: -1.655 local terms energy: -386.453068 where: bonds (distance) C4'-P energy: -81.717 bonds (distance) P-C4' energy: -66.578 flat angles C4'-P-C4' energy: -83.812 flat angles P-C4'-P energy: -57.197 tors. eta vs tors. theta energy: -97.149 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1299.078274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.078274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.573994 (E_RNA) where: Base-Base interactions energy: -926.755 where: short stacking energy: -381.773 Base-Backbone interact. energy: -2.603 local terms energy: -372.216106 where: bonds (distance) C4'-P energy: -73.157 bonds (distance) P-C4' energy: -72.520 flat angles C4'-P-C4' energy: -68.766 flat angles P-C4'-P energy: -55.349 tors. eta vs tors. theta energy: -102.424 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1181.893479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.893479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.150969 (E_RNA) where: Base-Base interactions energy: -809.848 where: short stacking energy: -335.373 Base-Backbone interact. energy: -1.346 local terms energy: -372.957278 where: bonds (distance) C4'-P energy: -79.977 bonds (distance) P-C4' energy: -74.794 flat angles C4'-P-C4' energy: -74.202 flat angles P-C4'-P energy: -56.010 tors. eta vs tors. theta energy: -87.974 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1129.906676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.906676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.277374 (E_RNA) where: Base-Base interactions energy: -793.263 where: short stacking energy: -329.934 Base-Backbone interact. energy: -1.771 local terms energy: -338.243472 where: bonds (distance) C4'-P energy: -67.358 bonds (distance) P-C4' energy: -69.617 flat angles C4'-P-C4' energy: -76.988 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -81.322 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1108.600133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.600133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.660361 (E_RNA) where: Base-Base interactions energy: -769.465 where: short stacking energy: -347.188 Base-Backbone interact. energy: -1.444 local terms energy: -345.750412 where: bonds (distance) C4'-P energy: -60.827 bonds (distance) P-C4' energy: -66.576 flat angles C4'-P-C4' energy: -72.937 flat angles P-C4'-P energy: -53.418 tors. eta vs tors. theta energy: -91.992 Dist. restrs. and SS energy: 8.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1184.344504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.344504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.789727 (E_RNA) where: Base-Base interactions energy: -803.610 where: short stacking energy: -338.722 Base-Backbone interact. energy: 1.003 local terms energy: -383.182587 where: bonds (distance) C4'-P energy: -75.935 bonds (distance) P-C4' energy: -77.647 flat angles C4'-P-C4' energy: -78.907 flat angles P-C4'-P energy: -58.819 tors. eta vs tors. theta energy: -91.875 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -931.780552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.780552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.269972 (E_RNA) where: Base-Base interactions energy: -642.311 where: short stacking energy: -284.676 Base-Backbone interact. energy: -2.042 local terms energy: -298.916987 where: bonds (distance) C4'-P energy: -57.806 bonds (distance) P-C4' energy: -70.446 flat angles C4'-P-C4' energy: -70.006 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -71.518 Dist. restrs. and SS energy: 11.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -988.036854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.036854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.760927 (E_RNA) where: Base-Base interactions energy: -707.462 where: short stacking energy: -291.810 Base-Backbone interact. energy: -1.276 local terms energy: -291.023177 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -64.655 flat angles C4'-P-C4' energy: -67.361 flat angles P-C4'-P energy: -44.348 tors. eta vs tors. theta energy: -60.664 Dist. restrs. and SS energy: 11.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1427.574651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.574651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.363499 (E_RNA) where: Base-Base interactions energy: -1032.991 where: short stacking energy: -439.757 Base-Backbone interact. energy: -0.873 local terms energy: -395.499883 where: bonds (distance) C4'-P energy: -72.363 bonds (distance) P-C4' energy: -83.608 flat angles C4'-P-C4' energy: -75.046 flat angles P-C4'-P energy: -56.202 tors. eta vs tors. theta energy: -108.282 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1346.078436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.078436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.850600 (E_RNA) where: Base-Base interactions energy: -941.691 where: short stacking energy: -418.993 Base-Backbone interact. energy: -2.688 local terms energy: -402.471866 where: bonds (distance) C4'-P energy: -77.933 bonds (distance) P-C4' energy: -67.266 flat angles C4'-P-C4' energy: -93.007 flat angles P-C4'-P energy: -57.381 tors. eta vs tors. theta energy: -106.884 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1371.136607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.136607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.764550 (E_RNA) where: Base-Base interactions energy: -965.186 where: short stacking energy: -406.680 Base-Backbone interact. energy: 0.414 local terms energy: -407.992785 where: bonds (distance) C4'-P energy: -77.696 bonds (distance) P-C4' energy: -74.208 flat angles C4'-P-C4' energy: -95.596 flat angles P-C4'-P energy: -57.698 tors. eta vs tors. theta energy: -102.796 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1261.776527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.776527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.772682 (E_RNA) where: Base-Base interactions energy: -899.106 where: short stacking energy: -372.944 Base-Backbone interact. energy: -1.861 local terms energy: -365.805713 where: bonds (distance) C4'-P energy: -74.594 bonds (distance) P-C4' energy: -81.218 flat angles C4'-P-C4' energy: -61.956 flat angles P-C4'-P energy: -51.574 tors. eta vs tors. theta energy: -96.463 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1173.558251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.558251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.910179 (E_RNA) where: Base-Base interactions energy: -796.844 where: short stacking energy: -363.087 Base-Backbone interact. energy: 1.193 local terms energy: -380.259624 where: bonds (distance) C4'-P energy: -66.709 bonds (distance) P-C4' energy: -81.059 flat angles C4'-P-C4' energy: -81.616 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -107.041 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1125.850497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.850497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.411167 (E_RNA) where: Base-Base interactions energy: -789.555 where: short stacking energy: -311.581 Base-Backbone interact. energy: 5.654 local terms energy: -346.509780 where: bonds (distance) C4'-P energy: -71.455 bonds (distance) P-C4' energy: -71.477 flat angles C4'-P-C4' energy: -77.502 flat angles P-C4'-P energy: -51.719 tors. eta vs tors. theta energy: -74.357 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1139.894806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.894806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.793333 (E_RNA) where: Base-Base interactions energy: -810.677 where: short stacking energy: -335.479 Base-Backbone interact. energy: -1.425 local terms energy: -331.690993 where: bonds (distance) C4'-P energy: -61.173 bonds (distance) P-C4' energy: -64.194 flat angles C4'-P-C4' energy: -78.543 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -91.773 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1117.145132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.145132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.141032 (E_RNA) where: Base-Base interactions energy: -783.612 where: short stacking energy: -333.682 Base-Backbone interact. energy: 1.158 local terms energy: -338.686844 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -80.561 flat angles C4'-P-C4' energy: -67.877 flat angles P-C4'-P energy: -52.310 tors. eta vs tors. theta energy: -84.921 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1043.740178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.740178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.595543 (E_RNA) where: Base-Base interactions energy: -735.262 where: short stacking energy: -322.183 Base-Backbone interact. energy: -2.144 local terms energy: -317.189282 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -60.673 flat angles C4'-P-C4' energy: -64.255 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -87.311 Dist. restrs. and SS energy: 10.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -912.168976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.168976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.703438 (E_RNA) where: Base-Base interactions energy: -625.973 where: short stacking energy: -264.953 Base-Backbone interact. energy: -2.805 local terms energy: -295.924567 where: bonds (distance) C4'-P energy: -66.535 bonds (distance) P-C4' energy: -59.401 flat angles C4'-P-C4' energy: -78.187 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -62.141 Dist. restrs. and SS energy: 12.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1438.751418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.751418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.204626 (E_RNA) where: Base-Base interactions energy: -1020.677 where: short stacking energy: -424.665 Base-Backbone interact. energy: 5.180 local terms energy: -425.707470 where: bonds (distance) C4'-P energy: -81.303 bonds (distance) P-C4' energy: -82.953 flat angles C4'-P-C4' energy: -93.920 flat angles P-C4'-P energy: -56.761 tors. eta vs tors. theta energy: -110.770 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1411.885830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.885830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.957097 (E_RNA) where: Base-Base interactions energy: -980.837 where: short stacking energy: -403.897 Base-Backbone interact. energy: -2.320 local terms energy: -431.800611 where: bonds (distance) C4'-P energy: -77.537 bonds (distance) P-C4' energy: -82.405 flat angles C4'-P-C4' energy: -88.150 flat angles P-C4'-P energy: -65.672 tors. eta vs tors. theta energy: -118.036 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1339.663989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.663989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.091472 (E_RNA) where: Base-Base interactions energy: -935.617 where: short stacking energy: -400.964 Base-Backbone interact. energy: -2.363 local terms energy: -402.112024 where: bonds (distance) C4'-P energy: -62.551 bonds (distance) P-C4' energy: -75.839 flat angles C4'-P-C4' energy: -92.340 flat angles P-C4'-P energy: -62.198 tors. eta vs tors. theta energy: -109.184 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1264.574287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.574287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.184421 (E_RNA) where: Base-Base interactions energy: -887.200 where: short stacking energy: -366.510 Base-Backbone interact. energy: -1.047 local terms energy: -378.937929 where: bonds (distance) C4'-P energy: -69.594 bonds (distance) P-C4' energy: -74.966 flat angles C4'-P-C4' energy: -83.800 flat angles P-C4'-P energy: -52.052 tors. eta vs tors. theta energy: -98.527 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1223.553078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.553078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.238130 (E_RNA) where: Base-Base interactions energy: -855.250 where: short stacking energy: -368.588 Base-Backbone interact. energy: -0.966 local terms energy: -373.022923 where: bonds (distance) C4'-P energy: -72.445 bonds (distance) P-C4' energy: -73.529 flat angles C4'-P-C4' energy: -83.069 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -99.110 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1147.744405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.744405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.139034 (E_RNA) where: Base-Base interactions energy: -814.677 where: short stacking energy: -350.377 Base-Backbone interact. energy: -1.778 local terms energy: -335.684218 where: bonds (distance) C4'-P energy: -58.288 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -82.178 flat angles P-C4'-P energy: -45.620 tors. eta vs tors. theta energy: -83.033 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1090.852857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.852857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.578406 (E_RNA) where: Base-Base interactions energy: -772.496 where: short stacking energy: -309.518 Base-Backbone interact. energy: 3.853 local terms energy: -330.934746 where: bonds (distance) C4'-P energy: -62.133 bonds (distance) P-C4' energy: -65.821 flat angles C4'-P-C4' energy: -73.917 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -81.335 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1156.199201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.199201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.651917 (E_RNA) where: Base-Base interactions energy: -810.651 where: short stacking energy: -337.891 Base-Backbone interact. energy: -2.338 local terms energy: -345.663132 where: bonds (distance) C4'-P energy: -65.269 bonds (distance) P-C4' energy: -73.776 flat angles C4'-P-C4' energy: -75.963 flat angles P-C4'-P energy: -47.414 tors. eta vs tors. theta energy: -83.242 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1044.016193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.016193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.943199 (E_RNA) where: Base-Base interactions energy: -751.860 where: short stacking energy: -325.967 Base-Backbone interact. energy: -1.457 local terms energy: -295.626253 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -63.797 flat angles C4'-P-C4' energy: -65.757 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -83.147 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -975.962836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.962836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.030768 (E_RNA) where: Base-Base interactions energy: -663.845 where: short stacking energy: -261.028 Base-Backbone interact. energy: 1.321 local terms energy: -317.507341 where: bonds (distance) C4'-P energy: -69.252 bonds (distance) P-C4' energy: -74.560 flat angles C4'-P-C4' energy: -68.457 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -62.648 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1472.275932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.275932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.133417 (E_RNA) where: Base-Base interactions energy: -1058.475 where: short stacking energy: -429.777 Base-Backbone interact. energy: -2.629 local terms energy: -418.029535 where: bonds (distance) C4'-P energy: -75.375 bonds (distance) P-C4' energy: -80.978 flat angles C4'-P-C4' energy: -92.113 flat angles P-C4'-P energy: -54.263 tors. eta vs tors. theta energy: -115.301 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1392.015725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.015725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.822766 (E_RNA) where: Base-Base interactions energy: -993.826 where: short stacking energy: -424.353 Base-Backbone interact. energy: -1.564 local terms energy: -399.433088 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -73.069 flat angles C4'-P-C4' energy: -85.111 flat angles P-C4'-P energy: -65.780 tors. eta vs tors. theta energy: -114.492 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1325.293176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.293176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.114835 (E_RNA) where: Base-Base interactions energy: -923.598 where: short stacking energy: -392.656 Base-Backbone interact. energy: 0.806 local terms energy: -403.322829 where: bonds (distance) C4'-P energy: -74.340 bonds (distance) P-C4' energy: -80.347 flat angles C4'-P-C4' energy: -82.991 flat angles P-C4'-P energy: -61.790 tors. eta vs tors. theta energy: -103.854 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1251.349395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.349395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.355055 (E_RNA) where: Base-Base interactions energy: -885.093 where: short stacking energy: -376.186 Base-Backbone interact. energy: 0.737 local terms energy: -372.998800 where: bonds (distance) C4'-P energy: -69.480 bonds (distance) P-C4' energy: -68.015 flat angles C4'-P-C4' energy: -80.365 flat angles P-C4'-P energy: -55.805 tors. eta vs tors. theta energy: -99.334 Dist. restrs. and SS energy: 6.006 (S_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: 12 Temperature: 1.100000 Total energy: -1227.477484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.477484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.532430 (E_RNA) where: Base-Base interactions energy: -860.839 where: short stacking energy: -377.064 Base-Backbone interact. energy: -1.465 local terms energy: -369.227613 where: bonds (distance) C4'-P energy: -70.334 bonds (distance) P-C4' energy: -69.746 flat angles C4'-P-C4' energy: -76.159 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -106.418 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1173.266041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.266041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.950374 (E_RNA) where: Base-Base interactions energy: -845.843 where: short stacking energy: -356.948 Base-Backbone interact. energy: -1.310 local terms energy: -328.797003 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -62.815 flat angles C4'-P-C4' energy: -81.318 flat angles P-C4'-P energy: -46.026 tors. eta vs tors. theta energy: -84.733 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1255.402906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.402906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.205688 (E_RNA) where: Base-Base interactions energy: -886.302 where: short stacking energy: -369.266 Base-Backbone interact. energy: -0.677 local terms energy: -370.226612 where: bonds (distance) C4'-P energy: -67.828 bonds (distance) P-C4' energy: -69.806 flat angles C4'-P-C4' energy: -77.156 flat angles P-C4'-P energy: -54.007 tors. eta vs tors. theta energy: -101.428 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1098.551033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.551033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.705187 (E_RNA) where: Base-Base interactions energy: -761.079 where: short stacking energy: -330.251 Base-Backbone interact. energy: -0.301 local terms energy: -346.325142 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -69.833 flat angles C4'-P-C4' energy: -82.527 flat angles P-C4'-P energy: -51.294 tors. eta vs tors. theta energy: -85.304 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1045.653301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.653301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.289918 (E_RNA) where: Base-Base interactions energy: -742.124 where: short stacking energy: -326.299 Base-Backbone interact. energy: -1.763 local terms energy: -307.402616 where: bonds (distance) C4'-P energy: -62.873 bonds (distance) P-C4' energy: -58.695 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -86.035 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1034.669144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.669144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.448208 (E_RNA) where: Base-Base interactions energy: -737.915 where: short stacking energy: -304.017 Base-Backbone interact. energy: -4.001 local terms energy: -296.532012 where: bonds (distance) C4'-P energy: -59.363 bonds (distance) P-C4' energy: -57.722 flat angles C4'-P-C4' energy: -78.617 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -68.566 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1458.947492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.947492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.747358 (E_RNA) where: Base-Base interactions energy: -1046.188 where: short stacking energy: -439.065 Base-Backbone interact. energy: -1.486 local terms energy: -416.073462 where: bonds (distance) C4'-P energy: -78.453 bonds (distance) P-C4' energy: -80.613 flat angles C4'-P-C4' energy: -82.763 flat angles P-C4'-P energy: -57.939 tors. eta vs tors. theta energy: -116.307 Dist. restrs. and SS energy: 4.800 (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: 13 Temperature: 0.950000 Total energy: -1385.310998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.310998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.327282 (E_RNA) where: Base-Base interactions energy: -975.859 where: short stacking energy: -411.416 Base-Backbone interact. energy: -1.115 local terms energy: -410.353288 where: bonds (distance) C4'-P energy: -72.058 bonds (distance) P-C4' energy: -85.423 flat angles C4'-P-C4' energy: -88.821 flat angles P-C4'-P energy: -50.161 tors. eta vs tors. theta energy: -113.890 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1339.011976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.011976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.585118 (E_RNA) where: Base-Base interactions energy: -931.623 where: short stacking energy: -402.410 Base-Backbone interact. energy: -1.337 local terms energy: -406.625657 where: bonds (distance) C4'-P energy: -76.277 bonds (distance) P-C4' energy: -92.911 flat angles C4'-P-C4' energy: -80.973 flat angles P-C4'-P energy: -45.874 tors. eta vs tors. theta energy: -110.591 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1313.705284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.705284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.874554 (E_RNA) where: Base-Base interactions energy: -917.193 where: short stacking energy: -422.809 Base-Backbone interact. energy: 2.915 local terms energy: -407.596091 where: bonds (distance) C4'-P energy: -67.824 bonds (distance) P-C4' energy: -75.890 flat angles C4'-P-C4' energy: -85.336 flat angles P-C4'-P energy: -59.584 tors. eta vs tors. theta energy: -118.962 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1200.923980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.923980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.931262 (E_RNA) where: Base-Base interactions energy: -821.837 where: short stacking energy: -367.690 Base-Backbone interact. energy: -0.322 local terms energy: -382.772388 where: bonds (distance) C4'-P energy: -75.591 bonds (distance) P-C4' energy: -73.925 flat angles C4'-P-C4' energy: -83.702 flat angles P-C4'-P energy: -51.752 tors. eta vs tors. theta energy: -97.802 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1210.955203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.955203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.934434 (E_RNA) where: Base-Base interactions energy: -841.221 where: short stacking energy: -352.672 Base-Backbone interact. energy: 0.471 local terms energy: -373.184685 where: bonds (distance) C4'-P energy: -66.728 bonds (distance) P-C4' energy: -73.100 flat angles C4'-P-C4' energy: -88.662 flat angles P-C4'-P energy: -53.826 tors. eta vs tors. theta energy: -90.869 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1284.570639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.570639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.982844 (E_RNA) where: Base-Base interactions energy: -932.114 where: short stacking energy: -374.314 Base-Backbone interact. energy: -1.288 local terms energy: -352.580671 where: bonds (distance) C4'-P energy: -60.653 bonds (distance) P-C4' energy: -69.207 flat angles C4'-P-C4' energy: -72.550 flat angles P-C4'-P energy: -53.332 tors. eta vs tors. theta energy: -96.839 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1056.233695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.233695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.515700 (E_RNA) where: Base-Base interactions energy: -749.552 where: short stacking energy: -317.960 Base-Backbone interact. energy: -1.410 local terms energy: -307.552889 where: bonds (distance) C4'-P energy: -53.513 bonds (distance) P-C4' energy: -68.939 flat angles C4'-P-C4' energy: -63.882 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -72.650 Dist. restrs. and SS energy: 2.282 (S_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: 13 Temperature: 1.300000 Total energy: -1058.815893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.815893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.283788 (E_RNA) where: Base-Base interactions energy: -749.995 where: short stacking energy: -323.046 Base-Backbone interact. energy: -1.031 local terms energy: -316.258295 where: bonds (distance) C4'-P energy: -64.412 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -68.216 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -82.484 Dist. restrs. and SS energy: 8.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1041.365846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.365846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.558737 (E_RNA) where: Base-Base interactions energy: -727.383 where: short stacking energy: -305.791 Base-Backbone interact. energy: 0.266 local terms energy: -318.441799 where: bonds (distance) C4'-P energy: -78.886 bonds (distance) P-C4' energy: -65.461 flat angles C4'-P-C4' energy: -72.019 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -75.012 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1453.134464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.134464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.782556 (E_RNA) where: Base-Base interactions energy: -1040.231 where: short stacking energy: -429.739 Base-Backbone interact. energy: 1.434 local terms energy: -416.985899 where: bonds (distance) C4'-P energy: -80.664 bonds (distance) P-C4' energy: -81.234 flat angles C4'-P-C4' energy: -80.797 flat angles P-C4'-P energy: -60.834 tors. eta vs tors. theta energy: -113.457 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1440.762455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.762455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.065351 (E_RNA) where: Base-Base interactions energy: -1022.272 where: short stacking energy: -434.355 Base-Backbone interact. energy: 4.963 local terms energy: -423.755690 where: bonds (distance) C4'-P energy: -79.056 bonds (distance) P-C4' energy: -80.541 flat angles C4'-P-C4' energy: -94.029 flat angles P-C4'-P energy: -58.848 tors. eta vs tors. theta energy: -111.282 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1360.274741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.274741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.009412 (E_RNA) where: Base-Base interactions energy: -947.459 where: short stacking energy: -425.099 Base-Backbone interact. energy: -0.405 local terms energy: -413.145872 where: bonds (distance) C4'-P energy: -66.186 bonds (distance) P-C4' energy: -82.407 flat angles C4'-P-C4' energy: -83.339 flat angles P-C4'-P energy: -59.260 tors. eta vs tors. theta energy: -121.955 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1295.597219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.597219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.872482 (E_RNA) where: Base-Base interactions energy: -913.875 where: short stacking energy: -387.502 Base-Backbone interact. energy: -0.692 local terms energy: -386.305967 where: bonds (distance) C4'-P energy: -78.017 bonds (distance) P-C4' energy: -66.133 flat angles C4'-P-C4' energy: -96.158 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -100.067 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1260.187896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.187896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.979032 (E_RNA) where: Base-Base interactions energy: -877.542 where: short stacking energy: -365.800 Base-Backbone interact. energy: 2.198 local terms energy: -385.635226 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -76.008 flat angles C4'-P-C4' energy: -91.466 flat angles P-C4'-P energy: -48.537 tors. eta vs tors. theta energy: -107.669 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1187.865885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.865885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.491622 (E_RNA) where: Base-Base interactions energy: -817.346 where: short stacking energy: -366.754 Base-Backbone interact. energy: 1.164 local terms energy: -376.310187 where: bonds (distance) C4'-P energy: -63.112 bonds (distance) P-C4' energy: -74.558 flat angles C4'-P-C4' energy: -84.289 flat angles P-C4'-P energy: -51.020 tors. eta vs tors. theta energy: -103.331 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1271.144943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.144943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.350251 (E_RNA) where: Base-Base interactions energy: -916.690 where: short stacking energy: -386.273 Base-Backbone interact. energy: 6.991 local terms energy: -363.651335 where: bonds (distance) C4'-P energy: -65.499 bonds (distance) P-C4' energy: -66.770 flat angles C4'-P-C4' energy: -79.651 flat angles P-C4'-P energy: -54.924 tors. eta vs tors. theta energy: -96.808 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1071.985226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.985226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.908685 (E_RNA) where: Base-Base interactions energy: -754.191 where: short stacking energy: -330.187 Base-Backbone interact. energy: 0.844 local terms energy: -319.561337 where: bonds (distance) C4'-P energy: -62.919 bonds (distance) P-C4' energy: -70.773 flat angles C4'-P-C4' energy: -68.654 flat angles P-C4'-P energy: -44.246 tors. eta vs tors. theta energy: -72.970 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1072.627858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.627858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.108251 (E_RNA) where: Base-Base interactions energy: -759.248 where: short stacking energy: -318.388 Base-Backbone interact. energy: -1.624 local terms energy: -313.236549 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -66.119 flat angles C4'-P-C4' energy: -77.112 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -77.740 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1102.705346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.705346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.385633 (E_RNA) where: Base-Base interactions energy: -778.343 where: short stacking energy: -340.057 Base-Backbone interact. energy: -1.783 local terms energy: -326.259473 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -67.605 flat angles C4'-P-C4' energy: -75.035 flat angles P-C4'-P energy: -45.935 tors. eta vs tors. theta energy: -82.511 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1447.792507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.792507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.488445 (E_RNA) where: Base-Base interactions energy: -1046.716 where: short stacking energy: -446.204 Base-Backbone interact. energy: 0.200 local terms energy: -403.972621 where: bonds (distance) C4'-P energy: -88.351 bonds (distance) P-C4' energy: -74.697 flat angles C4'-P-C4' energy: -87.342 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -117.780 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1433.442944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.442944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.123770 (E_RNA) where: Base-Base interactions energy: -1018.227 where: short stacking energy: -431.125 Base-Backbone interact. energy: -2.891 local terms energy: -413.005309 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -83.228 flat angles C4'-P-C4' energy: -89.250 flat angles P-C4'-P energy: -52.719 tors. eta vs tors. theta energy: -108.139 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1372.109339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.109339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.740269 (E_RNA) where: Base-Base interactions energy: -960.309 where: short stacking energy: -418.976 Base-Backbone interact. energy: -1.111 local terms energy: -411.320066 where: bonds (distance) C4'-P energy: -73.331 bonds (distance) P-C4' energy: -83.322 flat angles C4'-P-C4' energy: -83.702 flat angles P-C4'-P energy: -58.809 tors. eta vs tors. theta energy: -112.155 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1359.198291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.198291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.461096 (E_RNA) where: Base-Base interactions energy: -972.044 where: short stacking energy: -426.927 Base-Backbone interact. energy: -0.844 local terms energy: -388.573346 where: bonds (distance) C4'-P energy: -70.849 bonds (distance) P-C4' energy: -75.001 flat angles C4'-P-C4' energy: -88.537 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -112.848 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1292.110617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.110617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.039457 (E_RNA) where: Base-Base interactions energy: -916.129 where: short stacking energy: -393.425 Base-Backbone interact. energy: -0.569 local terms energy: -381.342001 where: bonds (distance) C4'-P energy: -66.961 bonds (distance) P-C4' energy: -75.217 flat angles C4'-P-C4' energy: -79.045 flat angles P-C4'-P energy: -53.147 tors. eta vs tors. theta energy: -106.973 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1321.792841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.792841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.781586 (E_RNA) where: Base-Base interactions energy: -946.796 where: short stacking energy: -381.682 Base-Backbone interact. energy: 9.214 local terms energy: -385.199351 where: bonds (distance) C4'-P energy: -74.766 bonds (distance) P-C4' energy: -68.263 flat angles C4'-P-C4' energy: -84.536 flat angles P-C4'-P energy: -56.378 tors. eta vs tors. theta energy: -101.256 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1148.185995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.185995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.155048 (E_RNA) where: Base-Base interactions energy: -817.317 where: short stacking energy: -347.733 Base-Backbone interact. energy: -1.688 local terms energy: -335.150241 where: bonds (distance) C4'-P energy: -68.354 bonds (distance) P-C4' energy: -62.011 flat angles C4'-P-C4' energy: -70.576 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -95.354 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1116.382757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.382757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.743270 (E_RNA) where: Base-Base interactions energy: -765.293 where: short stacking energy: -309.859 Base-Backbone interact. energy: -2.438 local terms energy: -351.011990 where: bonds (distance) C4'-P energy: -75.596 bonds (distance) P-C4' energy: -66.821 flat angles C4'-P-C4' energy: -84.478 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -80.667 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1024.108154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.108154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.440196 (E_RNA) where: Base-Base interactions energy: -723.828 where: short stacking energy: -291.922 Base-Backbone interact. energy: -2.102 local terms energy: -300.509816 where: bonds (distance) C4'-P energy: -62.100 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -66.868 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -68.520 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1114.281066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.281066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.316205 (E_RNA) where: Base-Base interactions energy: -767.954 where: short stacking energy: -348.736 Base-Backbone interact. energy: 2.169 local terms energy: -350.531287 where: bonds (distance) C4'-P energy: -73.503 bonds (distance) P-C4' energy: -61.893 flat angles C4'-P-C4' energy: -76.601 flat angles P-C4'-P energy: -48.575 tors. eta vs tors. theta energy: -89.959 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1425.461519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.461519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.867276 (E_RNA) where: Base-Base interactions energy: -1017.817 where: short stacking energy: -405.806 Base-Backbone interact. energy: -1.989 local terms energy: -408.061283 where: bonds (distance) C4'-P energy: -80.755 bonds (distance) P-C4' energy: -78.005 flat angles C4'-P-C4' energy: -89.213 flat angles P-C4'-P energy: -57.854 tors. eta vs tors. theta energy: -102.235 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1404.736459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.736459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.988780 (E_RNA) where: Base-Base interactions energy: -1020.307 where: short stacking energy: -391.131 Base-Backbone interact. energy: 5.560 local terms energy: -390.241959 where: bonds (distance) C4'-P energy: -65.946 bonds (distance) P-C4' energy: -80.253 flat angles C4'-P-C4' energy: -84.171 flat angles P-C4'-P energy: -60.226 tors. eta vs tors. theta energy: -99.646 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1443.690184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.690184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.124326 (E_RNA) where: Base-Base interactions energy: -1022.403 where: short stacking energy: -431.648 Base-Backbone interact. energy: -1.965 local terms energy: -420.756596 where: bonds (distance) C4'-P energy: -71.830 bonds (distance) P-C4' energy: -75.376 flat angles C4'-P-C4' energy: -93.199 flat angles P-C4'-P energy: -59.018 tors. eta vs tors. theta energy: -121.334 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1370.215148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.215148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.203891 (E_RNA) where: Base-Base interactions energy: -985.654 where: short stacking energy: -429.392 Base-Backbone interact. energy: -0.023 local terms energy: -385.526351 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -68.096 flat angles C4'-P-C4' energy: -79.684 flat angles P-C4'-P energy: -57.566 tors. eta vs tors. theta energy: -124.018 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1351.415801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.415801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.824914 (E_RNA) where: Base-Base interactions energy: -954.641 where: short stacking energy: -402.181 Base-Backbone interact. energy: -2.625 local terms energy: -396.559046 where: bonds (distance) C4'-P energy: -65.509 bonds (distance) P-C4' energy: -76.289 flat angles C4'-P-C4' energy: -87.351 flat angles P-C4'-P energy: -54.742 tors. eta vs tors. theta energy: -112.668 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1222.081898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.081898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.684752 (E_RNA) where: Base-Base interactions energy: -872.113 where: short stacking energy: -358.920 Base-Backbone interact. energy: -1.480 local terms energy: -353.091739 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -73.809 flat angles C4'-P-C4' energy: -74.453 flat angles P-C4'-P energy: -53.284 tors. eta vs tors. theta energy: -94.044 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1166.550499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.550499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.192521 (E_RNA) where: Base-Base interactions energy: -826.790 where: short stacking energy: -339.344 Base-Backbone interact. energy: -1.175 local terms energy: -339.227420 where: bonds (distance) C4'-P energy: -61.824 bonds (distance) P-C4' energy: -71.549 flat angles C4'-P-C4' energy: -71.557 flat angles P-C4'-P energy: -52.444 tors. eta vs tors. theta energy: -81.853 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1107.167358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.167358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.759879 (E_RNA) where: Base-Base interactions energy: -760.623 where: short stacking energy: -350.905 Base-Backbone interact. energy: -1.627 local terms energy: -351.509864 where: bonds (distance) C4'-P energy: -63.280 bonds (distance) P-C4' energy: -65.764 flat angles C4'-P-C4' energy: -77.828 flat angles P-C4'-P energy: -49.058 tors. eta vs tors. theta energy: -95.580 Dist. restrs. and SS energy: 6.593 (S_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: 16 Temperature: 1.300000 Total energy: -1090.493026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.493026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.971407 (E_RNA) where: Base-Base interactions energy: -773.445 where: short stacking energy: -339.508 Base-Backbone interact. energy: 0.958 local terms energy: -324.484040 where: bonds (distance) C4'-P energy: -67.026 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -69.362 flat angles P-C4'-P energy: -51.236 tors. eta vs tors. theta energy: -92.267 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -955.332159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.332159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.280509 (E_RNA) where: Base-Base interactions energy: -671.192 where: short stacking energy: -276.921 Base-Backbone interact. energy: 0.611 local terms energy: -285.699375 where: bonds (distance) C4'-P energy: -75.026 bonds (distance) P-C4' energy: -65.992 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -55.512 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1455.172139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.172139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.180257 (E_RNA) where: Base-Base interactions energy: -1024.531 where: short stacking energy: -423.576 Base-Backbone interact. energy: -1.615 local terms energy: -432.034130 where: bonds (distance) C4'-P energy: -78.839 bonds (distance) P-C4' energy: -82.527 flat angles C4'-P-C4' energy: -100.184 flat angles P-C4'-P energy: -60.855 tors. eta vs tors. theta energy: -109.630 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1471.863969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.863969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.311816 (E_RNA) where: Base-Base interactions energy: -1042.828 where: short stacking energy: -451.132 Base-Backbone interact. energy: -1.353 local terms energy: -429.130943 where: bonds (distance) C4'-P energy: -77.416 bonds (distance) P-C4' energy: -70.810 flat angles C4'-P-C4' energy: -96.324 flat angles P-C4'-P energy: -52.219 tors. eta vs tors. theta energy: -132.363 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1425.636819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.636819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.927004 (E_RNA) where: Base-Base interactions energy: -1022.527 where: short stacking energy: -421.280 Base-Backbone interact. energy: 0.864 local terms energy: -406.263754 where: bonds (distance) C4'-P energy: -80.247 bonds (distance) P-C4' energy: -73.662 flat angles C4'-P-C4' energy: -92.794 flat angles P-C4'-P energy: -53.424 tors. eta vs tors. theta energy: -106.137 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1430.774991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.774991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.748589 (E_RNA) where: Base-Base interactions energy: -1017.420 where: short stacking energy: -421.362 Base-Backbone interact. energy: -1.986 local terms energy: -413.342256 where: bonds (distance) C4'-P energy: -72.339 bonds (distance) P-C4' energy: -71.945 flat angles C4'-P-C4' energy: -88.133 flat angles P-C4'-P energy: -59.475 tors. eta vs tors. theta energy: -121.450 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1274.379518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.379518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.060850 (E_RNA) where: Base-Base interactions energy: -903.100 where: short stacking energy: -377.584 Base-Backbone interact. energy: -2.705 local terms energy: -369.255930 where: bonds (distance) C4'-P energy: -70.075 bonds (distance) P-C4' energy: -60.142 flat angles C4'-P-C4' energy: -72.240 flat angles P-C4'-P energy: -55.056 tors. eta vs tors. theta energy: -111.743 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1266.421896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.421896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.810719 (E_RNA) where: Base-Base interactions energy: -884.599 where: short stacking energy: -387.397 Base-Backbone interact. energy: -0.585 local terms energy: -381.627451 where: bonds (distance) C4'-P energy: -68.130 bonds (distance) P-C4' energy: -67.273 flat angles C4'-P-C4' energy: -82.414 flat angles P-C4'-P energy: -57.568 tors. eta vs tors. theta energy: -106.243 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1200.151605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.151605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.937093 (E_RNA) where: Base-Base interactions energy: -856.190 where: short stacking energy: -359.285 Base-Backbone interact. energy: -1.199 local terms energy: -355.548210 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -66.646 flat angles C4'-P-C4' energy: -75.442 flat angles P-C4'-P energy: -50.701 tors. eta vs tors. theta energy: -102.470 Dist. restrs. and SS energy: 12.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1099.094332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.094332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.106681 (E_RNA) where: Base-Base interactions energy: -784.283 where: short stacking energy: -334.464 Base-Backbone interact. energy: 0.051 local terms energy: -316.874278 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -59.079 flat angles C4'-P-C4' energy: -62.618 flat angles P-C4'-P energy: -55.042 tors. eta vs tors. theta energy: -85.310 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1042.633921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.633921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.891230 (E_RNA) where: Base-Base interactions energy: -720.729 where: short stacking energy: -313.739 Base-Backbone interact. energy: 2.305 local terms energy: -335.467019 where: bonds (distance) C4'-P energy: -63.160 bonds (distance) P-C4' energy: -65.574 flat angles C4'-P-C4' energy: -76.579 flat angles P-C4'-P energy: -51.843 tors. eta vs tors. theta energy: -78.311 Dist. restrs. and SS energy: 11.257 (S_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: 17 Temperature: 1.350000 Total energy: -953.601030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.601030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.381391 (E_RNA) where: Base-Base interactions energy: -667.054 where: short stacking energy: -287.507 Base-Backbone interact. energy: 4.446 local terms energy: -292.773775 where: bonds (distance) C4'-P energy: -63.678 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -72.541 flat angles P-C4'-P energy: -49.409 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1544.144071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.144071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.522322 (E_RNA) where: Base-Base interactions energy: -1103.645 where: short stacking energy: -482.116 Base-Backbone interact. energy: -1.138 local terms energy: -440.739319 where: bonds (distance) C4'-P energy: -73.312 bonds (distance) P-C4' energy: -77.506 flat angles C4'-P-C4' energy: -97.062 flat angles P-C4'-P energy: -63.190 tors. eta vs tors. theta energy: -129.669 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1433.918528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.918528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.904254 (E_RNA) where: Base-Base interactions energy: -1025.925 where: short stacking energy: -414.355 Base-Backbone interact. energy: -1.882 local terms energy: -412.097453 where: bonds (distance) C4'-P energy: -74.863 bonds (distance) P-C4' energy: -71.555 flat angles C4'-P-C4' energy: -94.538 flat angles P-C4'-P energy: -55.216 tors. eta vs tors. theta energy: -115.926 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1474.361996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.361996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.634305 (E_RNA) where: Base-Base interactions energy: -1060.158 where: short stacking energy: -447.260 Base-Backbone interact. energy: 3.039 local terms energy: -418.515150 where: bonds (distance) C4'-P energy: -82.238 bonds (distance) P-C4' energy: -76.068 flat angles C4'-P-C4' energy: -86.254 flat angles P-C4'-P energy: -51.847 tors. eta vs tors. theta energy: -122.108 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1414.819331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.819331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.430308 (E_RNA) where: Base-Base interactions energy: -1010.498 where: short stacking energy: -405.672 Base-Backbone interact. energy: 2.084 local terms energy: -409.015949 where: bonds (distance) C4'-P energy: -62.858 bonds (distance) P-C4' energy: -87.282 flat angles C4'-P-C4' energy: -88.334 flat angles P-C4'-P energy: -56.683 tors. eta vs tors. theta energy: -113.859 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1315.608151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.608151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.512296 (E_RNA) where: Base-Base interactions energy: -935.848 where: short stacking energy: -387.774 Base-Backbone interact. energy: -1.633 local terms energy: -379.031888 where: bonds (distance) C4'-P energy: -63.585 bonds (distance) P-C4' energy: -77.945 flat angles C4'-P-C4' energy: -76.192 flat angles P-C4'-P energy: -59.549 tors. eta vs tors. theta energy: -101.761 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1268.707981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.707981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.260331 (E_RNA) where: Base-Base interactions energy: -894.413 where: short stacking energy: -380.612 Base-Backbone interact. energy: -0.909 local terms energy: -373.938840 where: bonds (distance) C4'-P energy: -59.108 bonds (distance) P-C4' energy: -76.640 flat angles C4'-P-C4' energy: -75.488 flat angles P-C4'-P energy: -60.666 tors. eta vs tors. theta energy: -102.037 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1236.531399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.531399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.906620 (E_RNA) where: Base-Base interactions energy: -853.296 where: short stacking energy: -373.199 Base-Backbone interact. energy: -0.689 local terms energy: -383.921831 where: bonds (distance) C4'-P energy: -69.196 bonds (distance) P-C4' energy: -70.065 flat angles C4'-P-C4' energy: -81.138 flat angles P-C4'-P energy: -57.198 tors. eta vs tors. theta energy: -106.325 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1161.541413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.541413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.236756 (E_RNA) where: Base-Base interactions energy: -807.834 where: short stacking energy: -335.593 Base-Backbone interact. energy: -0.958 local terms energy: -355.444521 where: bonds (distance) C4'-P energy: -77.110 bonds (distance) P-C4' energy: -67.844 flat angles C4'-P-C4' energy: -76.743 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -91.014 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1109.067752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.067752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.947996 (E_RNA) where: Base-Base interactions energy: -765.083 where: short stacking energy: -319.055 Base-Backbone interact. energy: -1.148 local terms energy: -343.717090 where: bonds (distance) C4'-P energy: -72.982 bonds (distance) P-C4' energy: -68.249 flat angles C4'-P-C4' energy: -74.283 flat angles P-C4'-P energy: -49.288 tors. eta vs tors. theta energy: -78.915 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1022.416291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.416291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.735956 (E_RNA) where: Base-Base interactions energy: -749.811 where: short stacking energy: -300.106 Base-Backbone interact. energy: 1.203 local terms energy: -283.127689 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -81.868 Dist. restrs. and SS energy: 9.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1544.247722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.247722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.881960 (E_RNA) where: Base-Base interactions energy: -1080.039 where: short stacking energy: -459.177 Base-Backbone interact. energy: -0.442 local terms energy: -464.400894 where: bonds (distance) C4'-P energy: -94.096 bonds (distance) P-C4' energy: -84.491 flat angles C4'-P-C4' energy: -96.204 flat angles P-C4'-P energy: -65.103 tors. eta vs tors. theta energy: -124.508 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1523.599243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.599243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.686041 (E_RNA) where: Base-Base interactions energy: -1072.203 where: short stacking energy: -457.798 Base-Backbone interact. energy: -1.160 local terms energy: -451.322802 where: bonds (distance) C4'-P energy: -78.183 bonds (distance) P-C4' energy: -71.199 flat angles C4'-P-C4' energy: -97.128 flat angles P-C4'-P energy: -68.110 tors. eta vs tors. theta energy: -136.703 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1409.620735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.620735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.068163 (E_RNA) where: Base-Base interactions energy: -1021.177 where: short stacking energy: -427.108 Base-Backbone interact. energy: -2.595 local terms energy: -391.296180 where: bonds (distance) C4'-P energy: -74.121 bonds (distance) P-C4' energy: -78.991 flat angles C4'-P-C4' energy: -77.494 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -115.692 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1414.488942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.488942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.686324 (E_RNA) where: Base-Base interactions energy: -1020.371 where: short stacking energy: -413.674 Base-Backbone interact. energy: 3.278 local terms energy: -400.593819 where: bonds (distance) C4'-P energy: -70.712 bonds (distance) P-C4' energy: -73.922 flat angles C4'-P-C4' energy: -84.227 flat angles P-C4'-P energy: -68.341 tors. eta vs tors. theta energy: -103.392 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1357.195663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.195663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.617325 (E_RNA) where: Base-Base interactions energy: -950.835 where: short stacking energy: -410.549 Base-Backbone interact. energy: -1.719 local terms energy: -405.062510 where: bonds (distance) C4'-P energy: -75.036 bonds (distance) P-C4' energy: -68.709 flat angles C4'-P-C4' energy: -89.147 flat angles P-C4'-P energy: -51.678 tors. eta vs tors. theta energy: -120.491 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1278.845773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.845773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.069302 (E_RNA) where: Base-Base interactions energy: -906.251 where: short stacking energy: -380.480 Base-Backbone interact. energy: -0.605 local terms energy: -373.213492 where: bonds (distance) C4'-P energy: -64.948 bonds (distance) P-C4' energy: -73.639 flat angles C4'-P-C4' energy: -72.100 flat angles P-C4'-P energy: -50.210 tors. eta vs tors. theta energy: -112.316 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1228.603910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.603910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.192566 (E_RNA) where: Base-Base interactions energy: -867.099 where: short stacking energy: -381.152 Base-Backbone interact. energy: -1.163 local terms energy: -362.931118 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -77.021 flat angles P-C4'-P energy: -55.287 tors. eta vs tors. theta energy: -109.695 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1167.092035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.092035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.661300 (E_RNA) where: Base-Base interactions energy: -818.829 where: short stacking energy: -364.322 Base-Backbone interact. energy: -0.241 local terms energy: -348.591687 where: bonds (distance) C4'-P energy: -58.181 bonds (distance) P-C4' energy: -66.396 flat angles C4'-P-C4' energy: -80.572 flat angles P-C4'-P energy: -48.823 tors. eta vs tors. theta energy: -94.619 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1118.226442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.226442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.699798 (E_RNA) where: Base-Base interactions energy: -791.198 where: short stacking energy: -317.479 Base-Backbone interact. energy: -0.041 local terms energy: -328.460716 where: bonds (distance) C4'-P energy: -62.248 bonds (distance) P-C4' energy: -69.989 flat angles C4'-P-C4' energy: -73.381 flat angles P-C4'-P energy: -46.816 tors. eta vs tors. theta energy: -76.025 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1047.694362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.694362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.728579 (E_RNA) where: Base-Base interactions energy: -766.315 where: short stacking energy: -313.013 Base-Backbone interact. energy: 1.386 local terms energy: -285.800148 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -66.911 flat angles C4'-P-C4' energy: -64.999 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -85.317 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1541.871843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.871843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.079072 (E_RNA) where: Base-Base interactions energy: -1105.967 where: short stacking energy: -477.965 Base-Backbone interact. energy: -1.588 local terms energy: -435.524252 where: bonds (distance) C4'-P energy: -65.686 bonds (distance) P-C4' energy: -78.804 flat angles C4'-P-C4' energy: -94.763 flat angles P-C4'-P energy: -61.943 tors. eta vs tors. theta energy: -134.329 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1486.971273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.971273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.527272 (E_RNA) where: Base-Base interactions energy: -1043.302 where: short stacking energy: -439.303 Base-Backbone interact. energy: -0.469 local terms energy: -443.756573 where: bonds (distance) C4'-P energy: -73.152 bonds (distance) P-C4' energy: -81.270 flat angles C4'-P-C4' energy: -96.340 flat angles P-C4'-P energy: -67.243 tors. eta vs tors. theta energy: -125.751 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1462.995799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.995799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.309416 (E_RNA) where: Base-Base interactions energy: -1060.617 where: short stacking energy: -430.231 Base-Backbone interact. energy: -1.419 local terms energy: -406.273028 where: bonds (distance) C4'-P energy: -75.696 bonds (distance) P-C4' energy: -75.587 flat angles C4'-P-C4' energy: -87.737 flat angles P-C4'-P energy: -53.851 tors. eta vs tors. theta energy: -113.402 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1397.848078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.848078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.137007 (E_RNA) where: Base-Base interactions energy: -1009.370 where: short stacking energy: -422.761 Base-Backbone interact. energy: 1.412 local terms energy: -396.179741 where: bonds (distance) C4'-P energy: -62.981 bonds (distance) P-C4' energy: -74.051 flat angles C4'-P-C4' energy: -94.092 flat angles P-C4'-P energy: -48.437 tors. eta vs tors. theta energy: -116.618 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1420.684037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.684037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.919813 (E_RNA) where: Base-Base interactions energy: -1000.448 where: short stacking energy: -425.476 Base-Backbone interact. energy: -1.506 local terms energy: -418.966532 where: bonds (distance) C4'-P energy: -76.413 bonds (distance) P-C4' energy: -72.151 flat angles C4'-P-C4' energy: -80.874 flat angles P-C4'-P energy: -65.343 tors. eta vs tors. theta energy: -124.186 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1251.884315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.884315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.580828 (E_RNA) where: Base-Base interactions energy: -866.256 where: short stacking energy: -380.692 Base-Backbone interact. energy: 0.509 local terms energy: -387.833318 where: bonds (distance) C4'-P energy: -76.538 bonds (distance) P-C4' energy: -74.316 flat angles C4'-P-C4' energy: -78.432 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -106.819 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1243.874654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.874654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.490681 (E_RNA) where: Base-Base interactions energy: -867.402 where: short stacking energy: -367.175 Base-Backbone interact. energy: -1.878 local terms energy: -376.210208 where: bonds (distance) C4'-P energy: -65.613 bonds (distance) P-C4' energy: -69.628 flat angles C4'-P-C4' energy: -87.528 flat angles P-C4'-P energy: -59.243 tors. eta vs tors. theta energy: -94.198 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1185.665773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.665773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.482809 (E_RNA) where: Base-Base interactions energy: -826.557 where: short stacking energy: -360.107 Base-Backbone interact. energy: -1.954 local terms energy: -357.972188 where: bonds (distance) C4'-P energy: -70.359 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -77.348 flat angles P-C4'-P energy: -53.603 tors. eta vs tors. theta energy: -94.593 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1095.980203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.980203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.933135 (E_RNA) where: Base-Base interactions energy: -764.918 where: short stacking energy: -316.510 Base-Backbone interact. energy: -2.003 local terms energy: -333.012037 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -68.121 flat angles C4'-P-C4' energy: -77.485 flat angles P-C4'-P energy: -54.486 tors. eta vs tors. theta energy: -77.720 Dist. restrs. and SS energy: 3.953 (S_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: 20 Temperature: 1.350000 Total energy: -1090.618061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.618061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.474279 (E_RNA) where: Base-Base interactions energy: -795.863 where: short stacking energy: -319.996 Base-Backbone interact. energy: 0.328 local terms energy: -295.939787 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -65.606 flat angles C4'-P-C4' energy: -71.242 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -79.422 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1560.862180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.862180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.015028 (E_RNA) where: Base-Base interactions energy: -1106.244 where: short stacking energy: -487.845 Base-Backbone interact. energy: 0.157 local terms energy: -456.927862 where: bonds (distance) C4'-P energy: -72.311 bonds (distance) P-C4' energy: -88.563 flat angles C4'-P-C4' energy: -89.777 flat angles P-C4'-P energy: -69.371 tors. eta vs tors. theta energy: -136.906 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1470.750534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.750534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.507644 (E_RNA) where: Base-Base interactions energy: -1066.296 where: short stacking energy: -426.919 Base-Backbone interact. energy: 8.984 local terms energy: -414.195651 where: bonds (distance) C4'-P energy: -73.321 bonds (distance) P-C4' energy: -71.036 flat angles C4'-P-C4' energy: -97.234 flat angles P-C4'-P energy: -62.577 tors. eta vs tors. theta energy: -110.028 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1480.140575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.140575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.884808 (E_RNA) where: Base-Base interactions energy: -1052.557 where: short stacking energy: -462.375 Base-Backbone interact. energy: -1.162 local terms energy: -427.166368 where: bonds (distance) C4'-P energy: -68.571 bonds (distance) P-C4' energy: -75.630 flat angles C4'-P-C4' energy: -90.685 flat angles P-C4'-P energy: -55.475 tors. eta vs tors. theta energy: -136.806 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1467.725119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.725119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.821014 (E_RNA) where: Base-Base interactions energy: -1038.215 where: short stacking energy: -438.946 Base-Backbone interact. energy: -1.338 local terms energy: -429.267376 where: bonds (distance) C4'-P energy: -69.263 bonds (distance) P-C4' energy: -75.570 flat angles C4'-P-C4' energy: -90.356 flat angles P-C4'-P energy: -66.692 tors. eta vs tors. theta energy: -127.386 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1355.710516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.710516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.902947 (E_RNA) where: Base-Base interactions energy: -957.760 where: short stacking energy: -402.384 Base-Backbone interact. energy: 2.142 local terms energy: -409.284585 where: bonds (distance) C4'-P energy: -74.131 bonds (distance) P-C4' energy: -80.004 flat angles C4'-P-C4' energy: -90.799 flat angles P-C4'-P energy: -49.843 tors. eta vs tors. theta energy: -114.508 Dist. restrs. and SS energy: 9.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1263.169301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.169301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.090559 (E_RNA) where: Base-Base interactions energy: -887.950 where: short stacking energy: -376.712 Base-Backbone interact. energy: -0.059 local terms energy: -377.081260 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -63.692 flat angles C4'-P-C4' energy: -83.027 flat angles P-C4'-P energy: -64.943 tors. eta vs tors. theta energy: -109.330 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1248.261301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.261301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.270461 (E_RNA) where: Base-Base interactions energy: -898.326 where: short stacking energy: -394.098 Base-Backbone interact. energy: 0.391 local terms energy: -352.335434 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -76.554 flat angles P-C4'-P energy: -54.238 tors. eta vs tors. theta energy: -111.183 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1133.912515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.912515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.554710 (E_RNA) where: Base-Base interactions energy: -807.409 where: short stacking energy: -329.130 Base-Backbone interact. energy: 1.775 local terms energy: -328.920924 where: bonds (distance) C4'-P energy: -55.457 bonds (distance) P-C4' energy: -64.893 flat angles C4'-P-C4' energy: -82.404 flat angles P-C4'-P energy: -45.919 tors. eta vs tors. theta energy: -80.247 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1102.668954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.668954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.872644 (E_RNA) where: Base-Base interactions energy: -769.078 where: short stacking energy: -328.729 Base-Backbone interact. energy: -1.854 local terms energy: -339.940577 where: bonds (distance) C4'-P energy: -70.539 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -77.583 flat angles P-C4'-P energy: -45.378 tors. eta vs tors. theta energy: -90.888 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1123.223805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.223805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.356630 (E_RNA) where: Base-Base interactions energy: -796.918 where: short stacking energy: -337.597 Base-Backbone interact. energy: 2.184 local terms energy: -331.622759 where: bonds (distance) C4'-P energy: -67.321 bonds (distance) P-C4' energy: -56.388 flat angles C4'-P-C4' energy: -68.286 flat angles P-C4'-P energy: -47.263 tors. eta vs tors. theta energy: -92.364 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1570.501155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.501155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.345808 (E_RNA) where: Base-Base interactions energy: -1121.883 where: short stacking energy: -479.468 Base-Backbone interact. energy: 5.464 local terms energy: -456.927091 where: bonds (distance) C4'-P energy: -77.050 bonds (distance) P-C4' energy: -80.949 flat angles C4'-P-C4' energy: -92.765 flat angles P-C4'-P energy: -69.737 tors. eta vs tors. theta energy: -136.426 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1486.559951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.559951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.170237 (E_RNA) where: Base-Base interactions energy: -1081.690 where: short stacking energy: -431.042 Base-Backbone interact. energy: 1.823 local terms energy: -407.303016 where: bonds (distance) C4'-P energy: -72.534 bonds (distance) P-C4' energy: -67.046 flat angles C4'-P-C4' energy: -89.937 flat angles P-C4'-P energy: -65.855 tors. eta vs tors. theta energy: -111.931 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1454.305997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.305997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.006742 (E_RNA) where: Base-Base interactions energy: -1007.433 where: short stacking energy: -437.275 Base-Backbone interact. energy: -1.963 local terms energy: -446.610832 where: bonds (distance) C4'-P energy: -81.862 bonds (distance) P-C4' energy: -75.784 flat angles C4'-P-C4' energy: -89.676 flat angles P-C4'-P energy: -66.829 tors. eta vs tors. theta energy: -132.461 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1443.154181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.154181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.741731 (E_RNA) where: Base-Base interactions energy: -1029.117 where: short stacking energy: -446.583 Base-Backbone interact. energy: -0.374 local terms energy: -414.250137 where: bonds (distance) C4'-P energy: -67.835 bonds (distance) P-C4' energy: -70.728 flat angles C4'-P-C4' energy: -87.917 flat angles P-C4'-P energy: -52.859 tors. eta vs tors. theta energy: -134.912 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1356.119755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.119755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.523755 (E_RNA) where: Base-Base interactions energy: -979.183 where: short stacking energy: -409.078 Base-Backbone interact. energy: 2.138 local terms energy: -389.478807 where: bonds (distance) C4'-P energy: -67.770 bonds (distance) P-C4' energy: -77.343 flat angles C4'-P-C4' energy: -86.584 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -111.085 Dist. restrs. and SS energy: 10.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1307.938004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.938004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.531025 (E_RNA) where: Base-Base interactions energy: -899.932 where: short stacking energy: -413.769 Base-Backbone interact. energy: -0.345 local terms energy: -408.254397 where: bonds (distance) C4'-P energy: -81.045 bonds (distance) P-C4' energy: -77.596 flat angles C4'-P-C4' energy: -79.903 flat angles P-C4'-P energy: -52.567 tors. eta vs tors. theta energy: -117.143 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1260.694001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.694001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.063797 (E_RNA) where: Base-Base interactions energy: -886.380 where: short stacking energy: -382.570 Base-Backbone interact. energy: -2.787 local terms energy: -371.896356 where: bonds (distance) C4'-P energy: -55.687 bonds (distance) P-C4' energy: -75.460 flat angles C4'-P-C4' energy: -79.741 flat angles P-C4'-P energy: -53.533 tors. eta vs tors. theta energy: -107.476 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1149.277894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.277894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.018195 (E_RNA) where: Base-Base interactions energy: -788.000 where: short stacking energy: -339.319 Base-Backbone interact. energy: 0.977 local terms energy: -364.995620 where: bonds (distance) C4'-P energy: -63.687 bonds (distance) P-C4' energy: -83.850 flat angles C4'-P-C4' energy: -77.168 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -87.906 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1148.058609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.058609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.190841 (E_RNA) where: Base-Base interactions energy: -801.054 where: short stacking energy: -349.704 Base-Backbone interact. energy: -0.226 local terms energy: -349.909983 where: bonds (distance) C4'-P energy: -57.769 bonds (distance) P-C4' energy: -64.155 flat angles C4'-P-C4' energy: -79.850 flat angles P-C4'-P energy: -52.830 tors. eta vs tors. theta energy: -95.305 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1100.713197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.713197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.004777 (E_RNA) where: Base-Base interactions energy: -774.390 where: short stacking energy: -317.193 Base-Backbone interact. energy: -0.561 local terms energy: -327.054284 where: bonds (distance) C4'-P energy: -62.477 bonds (distance) P-C4' energy: -58.555 flat angles C4'-P-C4' energy: -72.052 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -91.846 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1575.718460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.718460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.095699 (E_RNA) where: Base-Base interactions energy: -1114.874 where: short stacking energy: -477.748 Base-Backbone interact. energy: -2.164 local terms energy: -461.056865 where: bonds (distance) C4'-P energy: -76.657 bonds (distance) P-C4' energy: -81.793 flat angles C4'-P-C4' energy: -93.889 flat angles P-C4'-P energy: -70.779 tors. eta vs tors. theta energy: -137.939 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1473.275747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.275747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.845792 (E_RNA) where: Base-Base interactions energy: -1054.104 where: short stacking energy: -423.439 Base-Backbone interact. energy: -2.113 local terms energy: -417.628383 where: bonds (distance) C4'-P energy: -82.060 bonds (distance) P-C4' energy: -82.202 flat angles C4'-P-C4' energy: -82.905 flat angles P-C4'-P energy: -57.314 tors. eta vs tors. theta energy: -113.147 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1419.500863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.500863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.625881 (E_RNA) where: Base-Base interactions energy: -1027.083 where: short stacking energy: -433.875 Base-Backbone interact. energy: -0.701 local terms energy: -392.841927 where: bonds (distance) C4'-P energy: -73.465 bonds (distance) P-C4' energy: -63.512 flat angles C4'-P-C4' energy: -68.305 flat angles P-C4'-P energy: -57.701 tors. eta vs tors. theta energy: -129.859 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1424.530905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.530905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.846124 (E_RNA) where: Base-Base interactions energy: -1019.291 where: short stacking energy: -437.066 Base-Backbone interact. energy: -0.870 local terms energy: -404.684967 where: bonds (distance) C4'-P energy: -68.809 bonds (distance) P-C4' energy: -68.702 flat angles C4'-P-C4' energy: -80.543 flat angles P-C4'-P energy: -58.936 tors. eta vs tors. theta energy: -127.695 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1376.046756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.046756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.581748 (E_RNA) where: Base-Base interactions energy: -983.095 where: short stacking energy: -397.734 Base-Backbone interact. energy: -0.322 local terms energy: -398.165536 where: bonds (distance) C4'-P energy: -72.958 bonds (distance) P-C4' energy: -78.561 flat angles C4'-P-C4' energy: -77.239 flat angles P-C4'-P energy: -56.740 tors. eta vs tors. theta energy: -112.667 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1290.597205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.597205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.263195 (E_RNA) where: Base-Base interactions energy: -886.637 where: short stacking energy: -389.711 Base-Backbone interact. energy: -1.620 local terms energy: -403.006269 where: bonds (distance) C4'-P energy: -79.435 bonds (distance) P-C4' energy: -70.964 flat angles C4'-P-C4' energy: -89.094 flat angles P-C4'-P energy: -53.646 tors. eta vs tors. theta energy: -109.867 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1287.246925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.246925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.568606 (E_RNA) where: Base-Base interactions energy: -926.068 where: short stacking energy: -406.633 Base-Backbone interact. energy: 0.637 local terms energy: -363.137374 where: bonds (distance) C4'-P energy: -65.831 bonds (distance) P-C4' energy: -67.580 flat angles C4'-P-C4' energy: -72.208 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -106.379 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1129.005103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.005103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.086156 (E_RNA) where: Base-Base interactions energy: -775.268 where: short stacking energy: -329.942 Base-Backbone interact. energy: -0.678 local terms energy: -354.140187 where: bonds (distance) C4'-P energy: -70.915 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -82.895 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -86.195 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1115.376751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.376751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.969047 (E_RNA) where: Base-Base interactions energy: -795.333 where: short stacking energy: -340.703 Base-Backbone interact. energy: -2.124 local terms energy: -319.512469 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -66.946 flat angles C4'-P-C4' energy: -71.655 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -82.245 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1109.202632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.202632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.987825 (E_RNA) where: Base-Base interactions energy: -780.156 where: short stacking energy: -319.378 Base-Backbone interact. energy: -1.173 local terms energy: -329.659337 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -86.629 flat angles C4'-P-C4' energy: -62.388 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -81.099 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1553.381561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.381561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.944041 (E_RNA) where: Base-Base interactions energy: -1091.624 where: short stacking energy: -472.296 Base-Backbone interact. energy: -0.998 local terms energy: -462.321565 where: bonds (distance) C4'-P energy: -78.112 bonds (distance) P-C4' energy: -87.323 flat angles C4'-P-C4' energy: -96.141 flat angles P-C4'-P energy: -65.532 tors. eta vs tors. theta energy: -135.214 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1480.028475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.028475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.546838 (E_RNA) where: Base-Base interactions energy: -1077.903 where: short stacking energy: -429.164 Base-Backbone interact. energy: -2.603 local terms energy: -400.041808 where: bonds (distance) C4'-P energy: -67.786 bonds (distance) P-C4' energy: -78.285 flat angles C4'-P-C4' energy: -81.176 flat angles P-C4'-P energy: -61.275 tors. eta vs tors. theta energy: -111.519 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1474.366615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.366615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.256970 (E_RNA) where: Base-Base interactions energy: -1030.587 where: short stacking energy: -446.065 Base-Backbone interact. energy: -1.383 local terms energy: -443.287342 where: bonds (distance) C4'-P energy: -75.728 bonds (distance) P-C4' energy: -81.500 flat angles C4'-P-C4' energy: -92.540 flat angles P-C4'-P energy: -64.765 tors. eta vs tors. theta energy: -128.755 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1412.405936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.405936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.015594 (E_RNA) where: Base-Base interactions energy: -1001.159 where: short stacking energy: -412.471 Base-Backbone interact. energy: 0.171 local terms energy: -413.027685 where: bonds (distance) C4'-P energy: -71.277 bonds (distance) P-C4' energy: -66.482 flat angles C4'-P-C4' energy: -89.419 flat angles P-C4'-P energy: -64.329 tors. eta vs tors. theta energy: -121.520 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1376.240432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.240432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.669753 (E_RNA) where: Base-Base interactions energy: -959.321 where: short stacking energy: -442.745 Base-Backbone interact. energy: -1.362 local terms energy: -417.987087 where: bonds (distance) C4'-P energy: -63.338 bonds (distance) P-C4' energy: -77.891 flat angles C4'-P-C4' energy: -82.760 flat angles P-C4'-P energy: -58.747 tors. eta vs tors. theta energy: -135.250 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1328.161412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.161412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.648917 (E_RNA) where: Base-Base interactions energy: -963.517 where: short stacking energy: -396.867 Base-Backbone interact. energy: 2.293 local terms energy: -368.425793 where: bonds (distance) C4'-P energy: -66.381 bonds (distance) P-C4' energy: -62.909 flat angles C4'-P-C4' energy: -76.922 flat angles P-C4'-P energy: -51.508 tors. eta vs tors. theta energy: -110.707 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1292.119009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.119009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.378527 (E_RNA) where: Base-Base interactions energy: -891.315 where: short stacking energy: -382.224 Base-Backbone interact. energy: -1.698 local terms energy: -400.365744 where: bonds (distance) C4'-P energy: -72.101 bonds (distance) P-C4' energy: -75.728 flat angles C4'-P-C4' energy: -82.536 flat angles P-C4'-P energy: -59.877 tors. eta vs tors. theta energy: -110.125 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1155.410482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.410482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.798344 (E_RNA) where: Base-Base interactions energy: -810.051 where: short stacking energy: -327.894 Base-Backbone interact. energy: -0.392 local terms energy: -346.355362 where: bonds (distance) C4'-P energy: -70.731 bonds (distance) P-C4' energy: -61.116 flat angles C4'-P-C4' energy: -70.665 flat angles P-C4'-P energy: -46.257 tors. eta vs tors. theta energy: -97.586 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1119.381438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.381438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.586634 (E_RNA) where: Base-Base interactions energy: -801.523 where: short stacking energy: -360.846 Base-Backbone interact. energy: -0.932 local terms energy: -319.131608 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -66.120 flat angles C4'-P-C4' energy: -74.324 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -85.140 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1142.438269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.438269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.374969 (E_RNA) where: Base-Base interactions energy: -798.795 where: short stacking energy: -319.740 Base-Backbone interact. energy: -1.982 local terms energy: -343.598239 where: bonds (distance) C4'-P energy: -70.589 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -77.809 flat angles P-C4'-P energy: -54.259 tors. eta vs tors. theta energy: -86.221 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1554.990436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.990436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.051564 (E_RNA) where: Base-Base interactions energy: -1104.629 where: short stacking energy: -465.449 Base-Backbone interact. energy: -3.073 local terms energy: -449.349414 where: bonds (distance) C4'-P energy: -76.185 bonds (distance) P-C4' energy: -77.765 flat angles C4'-P-C4' energy: -87.517 flat angles P-C4'-P energy: -65.504 tors. eta vs tors. theta energy: -142.378 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1502.819443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.819443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.124246 (E_RNA) where: Base-Base interactions energy: -1050.492 where: short stacking energy: -463.554 Base-Backbone interact. energy: -0.604 local terms energy: -452.028474 where: bonds (distance) C4'-P energy: -80.820 bonds (distance) P-C4' energy: -80.314 flat angles C4'-P-C4' energy: -93.718 flat angles P-C4'-P energy: -61.594 tors. eta vs tors. theta energy: -135.582 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1439.545331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.545331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.470662 (E_RNA) where: Base-Base interactions energy: -1035.463 where: short stacking energy: -418.046 Base-Backbone interact. energy: -0.424 local terms energy: -406.583480 where: bonds (distance) C4'-P energy: -65.459 bonds (distance) P-C4' energy: -75.151 flat angles C4'-P-C4' energy: -95.655 flat angles P-C4'-P energy: -54.848 tors. eta vs tors. theta energy: -115.471 Dist. restrs. and SS energy: 2.925 (S_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: 25 Temperature: 1.050000 Total energy: -1388.989258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.989258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.312804 (E_RNA) where: Base-Base interactions energy: -980.363 where: short stacking energy: -427.045 Base-Backbone interact. energy: -0.368 local terms energy: -410.581885 where: bonds (distance) C4'-P energy: -74.778 bonds (distance) P-C4' energy: -70.516 flat angles C4'-P-C4' energy: -86.935 flat angles P-C4'-P energy: -60.731 tors. eta vs tors. theta energy: -117.622 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1370.005257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.005257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.907287 (E_RNA) where: Base-Base interactions energy: -945.400 where: short stacking energy: -415.597 Base-Backbone interact. energy: -1.290 local terms energy: -424.217554 where: bonds (distance) C4'-P energy: -71.540 bonds (distance) P-C4' energy: -72.985 flat angles C4'-P-C4' energy: -95.076 flat angles P-C4'-P energy: -59.023 tors. eta vs tors. theta energy: -125.594 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1328.473971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.473971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.223428 (E_RNA) where: Base-Base interactions energy: -949.001 where: short stacking energy: -411.510 Base-Backbone interact. energy: -1.131 local terms energy: -380.091905 where: bonds (distance) C4'-P energy: -61.001 bonds (distance) P-C4' energy: -63.666 flat angles C4'-P-C4' energy: -89.681 flat angles P-C4'-P energy: -55.372 tors. eta vs tors. theta energy: -110.371 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1296.541697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.541697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.024940 (E_RNA) where: Base-Base interactions energy: -913.272 where: short stacking energy: -394.561 Base-Backbone interact. energy: -1.432 local terms energy: -386.320885 where: bonds (distance) C4'-P energy: -57.488 bonds (distance) P-C4' energy: -84.002 flat angles C4'-P-C4' energy: -84.960 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -109.359 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1165.104421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.104421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.356835 (E_RNA) where: Base-Base interactions energy: -806.599 where: short stacking energy: -339.258 Base-Backbone interact. energy: -4.475 local terms energy: -355.281899 where: bonds (distance) C4'-P energy: -62.513 bonds (distance) P-C4' energy: -65.387 flat angles C4'-P-C4' energy: -80.440 flat angles P-C4'-P energy: -59.517 tors. eta vs tors. theta energy: -87.425 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1087.836614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.836614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.210614 (E_RNA) where: Base-Base interactions energy: -770.297 where: short stacking energy: -315.347 Base-Backbone interact. energy: -1.424 local terms energy: -319.489617 where: bonds (distance) C4'-P energy: -64.013 bonds (distance) P-C4' energy: -71.671 flat angles C4'-P-C4' energy: -71.283 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -79.975 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1089.962145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.962145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.381892 (E_RNA) where: Base-Base interactions energy: -776.450 where: short stacking energy: -315.734 Base-Backbone interact. energy: -0.027 local terms energy: -316.904818 where: bonds (distance) C4'-P energy: -61.340 bonds (distance) P-C4' energy: -56.463 flat angles C4'-P-C4' energy: -68.674 flat angles P-C4'-P energy: -53.612 tors. eta vs tors. theta energy: -76.816 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1562.663891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.663891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.932722 (E_RNA) where: Base-Base interactions energy: -1109.890 where: short stacking energy: -468.862 Base-Backbone interact. energy: 0.245 local terms energy: -454.287245 where: bonds (distance) C4'-P energy: -77.130 bonds (distance) P-C4' energy: -85.165 flat angles C4'-P-C4' energy: -92.694 flat angles P-C4'-P energy: -62.664 tors. eta vs tors. theta energy: -136.635 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1521.005027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.005027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.367773 (E_RNA) where: Base-Base interactions energy: -1082.976 where: short stacking energy: -466.335 Base-Backbone interact. energy: -0.521 local terms energy: -437.870338 where: bonds (distance) C4'-P energy: -79.980 bonds (distance) P-C4' energy: -74.034 flat angles C4'-P-C4' energy: -88.072 flat angles P-C4'-P energy: -59.415 tors. eta vs tors. theta energy: -136.369 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1451.227359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.227359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.941602 (E_RNA) where: Base-Base interactions energy: -1036.271 where: short stacking energy: -421.311 Base-Backbone interact. energy: 0.267 local terms energy: -417.937227 where: bonds (distance) C4'-P energy: -80.683 bonds (distance) P-C4' energy: -75.463 flat angles C4'-P-C4' energy: -89.912 flat angles P-C4'-P energy: -63.355 tors. eta vs tors. theta energy: -108.524 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1376.452975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.452975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.348468 (E_RNA) where: Base-Base interactions energy: -959.049 where: short stacking energy: -426.709 Base-Backbone interact. energy: 1.480 local terms energy: -419.779628 where: bonds (distance) C4'-P energy: -75.833 bonds (distance) P-C4' energy: -79.745 flat angles C4'-P-C4' energy: -82.422 flat angles P-C4'-P energy: -62.321 tors. eta vs tors. theta energy: -119.458 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1356.833280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.833280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.971013 (E_RNA) where: Base-Base interactions energy: -936.977 where: short stacking energy: -408.713 Base-Backbone interact. energy: -0.502 local terms energy: -420.492160 where: bonds (distance) C4'-P energy: -70.388 bonds (distance) P-C4' energy: -78.828 flat angles C4'-P-C4' energy: -97.734 flat angles P-C4'-P energy: -55.847 tors. eta vs tors. theta energy: -117.695 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1326.608715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.608715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.062917 (E_RNA) where: Base-Base interactions energy: -911.383 where: short stacking energy: -411.681 Base-Backbone interact. energy: -0.412 local terms energy: -415.268244 where: bonds (distance) C4'-P energy: -71.199 bonds (distance) P-C4' energy: -74.774 flat angles C4'-P-C4' energy: -90.943 flat angles P-C4'-P energy: -55.830 tors. eta vs tors. theta energy: -122.523 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1182.680258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.680258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.795449 (E_RNA) where: Base-Base interactions energy: -829.503 where: short stacking energy: -340.482 Base-Backbone interact. energy: -0.415 local terms energy: -354.877996 where: bonds (distance) C4'-P energy: -74.737 bonds (distance) P-C4' energy: -63.086 flat angles C4'-P-C4' energy: -74.675 flat angles P-C4'-P energy: -48.839 tors. eta vs tors. theta energy: -93.541 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1209.165697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.165697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.080572 (E_RNA) where: Base-Base interactions energy: -875.344 where: short stacking energy: -360.094 Base-Backbone interact. energy: -0.812 local terms energy: -335.925134 where: bonds (distance) C4'-P energy: -59.193 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -82.251 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -97.018 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1109.488618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.488618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.958151 (E_RNA) where: Base-Base interactions energy: -787.553 where: short stacking energy: -334.131 Base-Backbone interact. energy: -1.878 local terms energy: -320.527452 where: bonds (distance) C4'-P energy: -64.754 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -63.987 flat angles P-C4'-P energy: -51.104 tors. eta vs tors. theta energy: -83.497 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1090.480367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.480367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.951335 (E_RNA) where: Base-Base interactions energy: -747.416 where: short stacking energy: -322.202 Base-Backbone interact. energy: -1.122 local terms energy: -343.413250 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -68.723 flat angles C4'-P-C4' energy: -80.530 flat angles P-C4'-P energy: -52.442 tors. eta vs tors. theta energy: -88.030 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1566.555842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.555842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.191274 (E_RNA) where: Base-Base interactions energy: -1112.199 where: short stacking energy: -491.669 Base-Backbone interact. energy: 1.628 local terms energy: -457.620627 where: bonds (distance) C4'-P energy: -81.722 bonds (distance) P-C4' energy: -84.867 flat angles C4'-P-C4' energy: -91.503 flat angles P-C4'-P energy: -60.311 tors. eta vs tors. theta energy: -139.217 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1522.442811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.442811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.268768 (E_RNA) where: Base-Base interactions energy: -1069.139 where: short stacking energy: -479.596 Base-Backbone interact. energy: -0.599 local terms energy: -453.531351 where: bonds (distance) C4'-P energy: -88.725 bonds (distance) P-C4' energy: -67.529 flat angles C4'-P-C4' energy: -92.501 flat angles P-C4'-P energy: -62.274 tors. eta vs tors. theta energy: -142.504 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1443.353942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.353942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.473525 (E_RNA) where: Base-Base interactions energy: -1033.386 where: short stacking energy: -397.154 Base-Backbone interact. energy: 4.645 local terms energy: -414.733042 where: bonds (distance) C4'-P energy: -80.066 bonds (distance) P-C4' energy: -77.289 flat angles C4'-P-C4' energy: -91.417 flat angles P-C4'-P energy: -59.441 tors. eta vs tors. theta energy: -106.520 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1382.520447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.520447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.311072 (E_RNA) where: Base-Base interactions energy: -969.753 where: short stacking energy: -433.579 Base-Backbone interact. energy: -0.066 local terms energy: -413.492756 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -77.211 flat angles C4'-P-C4' energy: -93.090 flat angles P-C4'-P energy: -55.993 tors. eta vs tors. theta energy: -126.251 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1385.776462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.776462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.773264 (E_RNA) where: Base-Base interactions energy: -974.404 where: short stacking energy: -410.967 Base-Backbone interact. energy: -0.639 local terms energy: -411.730473 where: bonds (distance) C4'-P energy: -75.238 bonds (distance) P-C4' energy: -73.667 flat angles C4'-P-C4' energy: -85.776 flat angles P-C4'-P energy: -65.337 tors. eta vs tors. theta energy: -111.713 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1332.500464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.500464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.213313 (E_RNA) where: Base-Base interactions energy: -950.790 where: short stacking energy: -422.047 Base-Backbone interact. energy: -0.048 local terms energy: -382.375979 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -81.393 flat angles P-C4'-P energy: -55.753 tors. eta vs tors. theta energy: -127.722 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1212.734227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.734227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.802932 (E_RNA) where: Base-Base interactions energy: -847.070 where: short stacking energy: -371.993 Base-Backbone interact. energy: -1.142 local terms energy: -365.591357 where: bonds (distance) C4'-P energy: -62.804 bonds (distance) P-C4' energy: -73.494 flat angles C4'-P-C4' energy: -77.098 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -111.703 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1196.618797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.618797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.171496 (E_RNA) where: Base-Base interactions energy: -835.171 where: short stacking energy: -336.471 Base-Backbone interact. energy: -0.627 local terms energy: -368.373846 where: bonds (distance) C4'-P energy: -77.149 bonds (distance) P-C4' energy: -61.290 flat angles C4'-P-C4' energy: -72.569 flat angles P-C4'-P energy: -56.270 tors. eta vs tors. theta energy: -101.095 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1117.802100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.802100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.352147 (E_RNA) where: Base-Base interactions energy: -789.145 where: short stacking energy: -333.851 Base-Backbone interact. energy: -3.186 local terms energy: -327.020982 where: bonds (distance) C4'-P energy: -58.699 bonds (distance) P-C4' energy: -74.013 flat angles C4'-P-C4' energy: -71.532 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -79.278 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1129.856068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.856068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.880495 (E_RNA) where: Base-Base interactions energy: -797.491 where: short stacking energy: -350.215 Base-Backbone interact. energy: -0.732 local terms energy: -333.657561 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -62.724 flat angles C4'-P-C4' energy: -63.366 flat angles P-C4'-P energy: -49.087 tors. eta vs tors. theta energy: -103.504 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1560.668039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.668039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.255827 (E_RNA) where: Base-Base interactions energy: -1102.879 where: short stacking energy: -478.609 Base-Backbone interact. energy: 0.173 local terms energy: -460.549727 where: bonds (distance) C4'-P energy: -87.867 bonds (distance) P-C4' energy: -81.031 flat angles C4'-P-C4' energy: -94.677 flat angles P-C4'-P energy: -62.404 tors. eta vs tors. theta energy: -134.571 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1535.997808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.997808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.057671 (E_RNA) where: Base-Base interactions energy: -1086.886 where: short stacking energy: -483.934 Base-Backbone interact. energy: -0.314 local terms energy: -449.857501 where: bonds (distance) C4'-P energy: -74.001 bonds (distance) P-C4' energy: -77.848 flat angles C4'-P-C4' energy: -92.211 flat angles P-C4'-P energy: -62.516 tors. eta vs tors. theta energy: -143.281 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1452.037539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.037539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.582397 (E_RNA) where: Base-Base interactions energy: -1039.762 where: short stacking energy: -431.841 Base-Backbone interact. energy: -1.254 local terms energy: -411.566074 where: bonds (distance) C4'-P energy: -77.713 bonds (distance) P-C4' energy: -73.593 flat angles C4'-P-C4' energy: -84.268 flat angles P-C4'-P energy: -58.691 tors. eta vs tors. theta energy: -117.301 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1389.413795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.413795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.720013 (E_RNA) where: Base-Base interactions energy: -977.210 where: short stacking energy: -404.447 Base-Backbone interact. energy: -2.390 local terms energy: -411.119633 where: bonds (distance) C4'-P energy: -73.860 bonds (distance) P-C4' energy: -73.568 flat angles C4'-P-C4' energy: -91.816 flat angles P-C4'-P energy: -56.567 tors. eta vs tors. theta energy: -115.309 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1378.438220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.438220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.709140 (E_RNA) where: Base-Base interactions energy: -958.418 where: short stacking energy: -424.587 Base-Backbone interact. energy: 1.269 local terms energy: -422.560017 where: bonds (distance) C4'-P energy: -73.432 bonds (distance) P-C4' energy: -64.848 flat angles C4'-P-C4' energy: -89.497 flat angles P-C4'-P energy: -69.113 tors. eta vs tors. theta energy: -125.670 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1336.966213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.966213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.678615 (E_RNA) where: Base-Base interactions energy: -945.738 where: short stacking energy: -420.031 Base-Backbone interact. energy: -0.597 local terms energy: -393.344225 where: bonds (distance) C4'-P energy: -72.427 bonds (distance) P-C4' energy: -64.613 flat angles C4'-P-C4' energy: -85.119 flat angles P-C4'-P energy: -56.544 tors. eta vs tors. theta energy: -114.641 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1200.143948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.143948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.771189 (E_RNA) where: Base-Base interactions energy: -849.309 where: short stacking energy: -360.043 Base-Backbone interact. energy: 0.409 local terms energy: -351.871203 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -59.663 flat angles C4'-P-C4' energy: -84.979 flat angles P-C4'-P energy: -49.689 tors. eta vs tors. theta energy: -95.221 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1173.279463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.279463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.860094 (E_RNA) where: Base-Base interactions energy: -839.241 where: short stacking energy: -375.234 Base-Backbone interact. energy: -1.797 local terms energy: -337.822295 where: bonds (distance) C4'-P energy: -69.246 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -69.576 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -105.114 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1192.585413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.585413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.447175 (E_RNA) where: Base-Base interactions energy: -875.592 where: short stacking energy: -357.286 Base-Backbone interact. energy: -0.735 local terms energy: -319.121080 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -67.646 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -101.007 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1063.486745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.486745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.509722 (E_RNA) where: Base-Base interactions energy: -731.829 where: short stacking energy: -294.725 Base-Backbone interact. energy: -1.182 local terms energy: -332.498564 where: bonds (distance) C4'-P energy: -70.406 bonds (distance) P-C4' energy: -71.357 flat angles C4'-P-C4' energy: -77.162 flat angles P-C4'-P energy: -51.096 tors. eta vs tors. theta energy: -62.476 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1573.049665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.049665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.657318 (E_RNA) where: Base-Base interactions energy: -1099.874 where: short stacking energy: -477.056 Base-Backbone interact. energy: -0.465 local terms energy: -475.318027 where: bonds (distance) C4'-P energy: -84.094 bonds (distance) P-C4' energy: -87.105 flat angles C4'-P-C4' energy: -100.512 flat angles P-C4'-P energy: -68.327 tors. eta vs tors. theta energy: -135.280 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1519.445110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.445110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.081497 (E_RNA) where: Base-Base interactions energy: -1068.817 where: short stacking energy: -472.572 Base-Backbone interact. energy: -0.545 local terms energy: -451.719847 where: bonds (distance) C4'-P energy: -77.120 bonds (distance) P-C4' energy: -81.517 flat angles C4'-P-C4' energy: -90.794 flat angles P-C4'-P energy: -58.909 tors. eta vs tors. theta energy: -143.380 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1463.572178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.572178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.284665 (E_RNA) where: Base-Base interactions energy: -1060.109 where: short stacking energy: -419.234 Base-Backbone interact. energy: -1.080 local terms energy: -403.095242 where: bonds (distance) C4'-P energy: -76.641 bonds (distance) P-C4' energy: -83.021 flat angles C4'-P-C4' energy: -85.947 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -112.559 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1398.334994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.334994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.330776 (E_RNA) where: Base-Base interactions energy: -995.475 where: short stacking energy: -443.052 Base-Backbone interact. energy: 2.529 local terms energy: -406.384595 where: bonds (distance) C4'-P energy: -88.594 bonds (distance) P-C4' energy: -66.637 flat angles C4'-P-C4' energy: -91.659 flat angles P-C4'-P energy: -45.685 tors. eta vs tors. theta energy: -113.810 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1335.716703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.716703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.357168 (E_RNA) where: Base-Base interactions energy: -941.123 where: short stacking energy: -435.894 Base-Backbone interact. energy: -1.302 local terms energy: -393.932643 where: bonds (distance) C4'-P energy: -60.536 bonds (distance) P-C4' energy: -77.656 flat angles C4'-P-C4' energy: -77.706 flat angles P-C4'-P energy: -58.350 tors. eta vs tors. theta energy: -119.685 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1344.026040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.026040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.897133 (E_RNA) where: Base-Base interactions energy: -926.462 where: short stacking energy: -400.032 Base-Backbone interact. energy: -1.417 local terms energy: -418.017809 where: bonds (distance) C4'-P energy: -69.625 bonds (distance) P-C4' energy: -77.119 flat angles C4'-P-C4' energy: -86.239 flat angles P-C4'-P energy: -63.910 tors. eta vs tors. theta energy: -121.125 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1248.566747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.566747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.084630 (E_RNA) where: Base-Base interactions energy: -893.573 where: short stacking energy: -383.198 Base-Backbone interact. energy: -0.057 local terms energy: -355.454892 where: bonds (distance) C4'-P energy: -64.108 bonds (distance) P-C4' energy: -64.097 flat angles C4'-P-C4' energy: -87.606 flat angles P-C4'-P energy: -45.304 tors. eta vs tors. theta energy: -94.340 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1216.481425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.481425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.971044 (E_RNA) where: Base-Base interactions energy: -873.145 where: short stacking energy: -373.883 Base-Backbone interact. energy: -0.815 local terms energy: -345.011259 where: bonds (distance) C4'-P energy: -57.914 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -81.319 flat angles P-C4'-P energy: -45.796 tors. eta vs tors. theta energy: -107.726 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1192.780772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.780772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.239659 (E_RNA) where: Base-Base interactions energy: -867.139 where: short stacking energy: -347.157 Base-Backbone interact. energy: -1.245 local terms energy: -326.855750 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -62.484 flat angles C4'-P-C4' energy: -77.982 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -88.131 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1040.326185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.326185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.055978 (E_RNA) where: Base-Base interactions energy: -736.032 where: short stacking energy: -313.698 Base-Backbone interact. energy: -0.991 local terms energy: -307.032815 where: bonds (distance) C4'-P energy: -65.908 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -78.141 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -66.059 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1571.344084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.344084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.255163 (E_RNA) where: Base-Base interactions energy: -1102.498 where: short stacking energy: -484.566 Base-Backbone interact. energy: -1.148 local terms energy: -469.608679 where: bonds (distance) C4'-P energy: -86.722 bonds (distance) P-C4' energy: -79.258 flat angles C4'-P-C4' energy: -95.030 flat angles P-C4'-P energy: -67.918 tors. eta vs tors. theta energy: -140.680 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1511.747182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.747182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.308625 (E_RNA) where: Base-Base interactions energy: -1085.696 where: short stacking energy: -480.260 Base-Backbone interact. energy: -1.977 local terms energy: -425.635994 where: bonds (distance) C4'-P energy: -62.443 bonds (distance) P-C4' energy: -67.388 flat angles C4'-P-C4' energy: -90.268 flat angles P-C4'-P energy: -63.090 tors. eta vs tors. theta energy: -142.447 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1449.671348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.671348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.006678 (E_RNA) where: Base-Base interactions energy: -1030.897 where: short stacking energy: -419.618 Base-Backbone interact. energy: 2.738 local terms energy: -422.847261 where: bonds (distance) C4'-P energy: -79.298 bonds (distance) P-C4' energy: -78.311 flat angles C4'-P-C4' energy: -90.182 flat angles P-C4'-P energy: -63.777 tors. eta vs tors. theta energy: -111.279 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1388.980699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.980699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.760909 (E_RNA) where: Base-Base interactions energy: -986.688 where: short stacking energy: -431.265 Base-Backbone interact. energy: -1.227 local terms energy: -402.845562 where: bonds (distance) C4'-P energy: -78.949 bonds (distance) P-C4' energy: -69.829 flat angles C4'-P-C4' energy: -80.092 flat angles P-C4'-P energy: -55.246 tors. eta vs tors. theta energy: -118.729 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1361.262187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.262187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.911820 (E_RNA) where: Base-Base interactions energy: -968.041 where: short stacking energy: -408.846 Base-Backbone interact. energy: -1.314 local terms energy: -393.557208 where: bonds (distance) C4'-P energy: -72.163 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -83.526 flat angles P-C4'-P energy: -55.411 tors. eta vs tors. theta energy: -117.088 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1350.699151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.699151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.804330 (E_RNA) where: Base-Base interactions energy: -939.086 where: short stacking energy: -426.613 Base-Backbone interact. energy: -1.436 local terms energy: -411.282197 where: bonds (distance) C4'-P energy: -70.938 bonds (distance) P-C4' energy: -79.031 flat angles C4'-P-C4' energy: -82.590 flat angles P-C4'-P energy: -55.408 tors. eta vs tors. theta energy: -123.316 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1326.102333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.102333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.335569 (E_RNA) where: Base-Base interactions energy: -927.801 where: short stacking energy: -420.790 Base-Backbone interact. energy: -1.047 local terms energy: -398.487416 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -79.055 flat angles C4'-P-C4' energy: -83.926 flat angles P-C4'-P energy: -51.961 tors. eta vs tors. theta energy: -114.692 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1268.059750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.059750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.530110 (E_RNA) where: Base-Base interactions energy: -886.277 where: short stacking energy: -383.492 Base-Backbone interact. energy: -0.503 local terms energy: -382.750251 where: bonds (distance) C4'-P energy: -66.345 bonds (distance) P-C4' energy: -69.854 flat angles C4'-P-C4' energy: -78.508 flat angles P-C4'-P energy: -53.566 tors. eta vs tors. theta energy: -114.477 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1183.403832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.403832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.050930 (E_RNA) where: Base-Base interactions energy: -845.993 where: short stacking energy: -355.336 Base-Backbone interact. energy: -0.868 local terms energy: -339.189372 where: bonds (distance) C4'-P energy: -60.935 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -73.565 flat angles P-C4'-P energy: -50.996 tors. eta vs tors. theta energy: -100.710 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1051.576225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.576225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.339604 (E_RNA) where: Base-Base interactions energy: -741.640 where: short stacking energy: -319.511 Base-Backbone interact. energy: 0.514 local terms energy: -315.213469 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -56.859 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -53.807 tors. eta vs tors. theta energy: -88.607 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1572.980218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.980218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.038726 (E_RNA) where: Base-Base interactions energy: -1105.812 where: short stacking energy: -487.451 Base-Backbone interact. energy: -0.477 local terms energy: -468.749821 where: bonds (distance) C4'-P energy: -83.892 bonds (distance) P-C4' energy: -86.175 flat angles C4'-P-C4' energy: -96.763 flat angles P-C4'-P energy: -62.949 tors. eta vs tors. theta energy: -138.972 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1521.180707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.180707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.583575 (E_RNA) where: Base-Base interactions energy: -1055.637 where: short stacking energy: -469.067 Base-Backbone interact. energy: -0.016 local terms energy: -466.930432 where: bonds (distance) C4'-P energy: -82.248 bonds (distance) P-C4' energy: -88.607 flat angles C4'-P-C4' energy: -96.320 flat angles P-C4'-P energy: -56.693 tors. eta vs tors. theta energy: -143.063 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1448.895031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.895031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.856825 (E_RNA) where: Base-Base interactions energy: -1040.257 where: short stacking energy: -430.071 Base-Backbone interact. energy: 0.282 local terms energy: -415.881881 where: bonds (distance) C4'-P energy: -82.079 bonds (distance) P-C4' energy: -76.377 flat angles C4'-P-C4' energy: -83.072 flat angles P-C4'-P energy: -54.806 tors. eta vs tors. theta energy: -119.548 Dist. restrs. and SS energy: 6.962 (S_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: 31 Temperature: 1.050000 Total energy: -1406.693576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.693576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.684551 (E_RNA) where: Base-Base interactions energy: -985.107 where: short stacking energy: -424.933 Base-Backbone interact. energy: -0.954 local terms energy: -421.624078 where: bonds (distance) C4'-P energy: -78.393 bonds (distance) P-C4' energy: -67.071 flat angles C4'-P-C4' energy: -91.910 flat angles P-C4'-P energy: -53.924 tors. eta vs tors. theta energy: -130.325 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1400.202244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.202244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.709825 (E_RNA) where: Base-Base interactions energy: -984.988 where: short stacking energy: -431.507 Base-Backbone interact. energy: -1.508 local terms energy: -416.213259 where: bonds (distance) C4'-P energy: -69.265 bonds (distance) P-C4' energy: -81.100 flat angles C4'-P-C4' energy: -89.080 flat angles P-C4'-P energy: -55.137 tors. eta vs tors. theta energy: -121.631 Dist. restrs. and SS energy: 2.508 (S_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: 31 Temperature: 1.150000 Total energy: -1362.736226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.736226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.814345 (E_RNA) where: Base-Base interactions energy: -974.700 where: short stacking energy: -416.564 Base-Backbone interact. energy: -0.360 local terms energy: -389.754448 where: bonds (distance) C4'-P energy: -66.303 bonds (distance) P-C4' energy: -72.554 flat angles C4'-P-C4' energy: -86.835 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -113.734 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1290.122111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.122111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.520948 (E_RNA) where: Base-Base interactions energy: -893.118 where: short stacking energy: -395.926 Base-Backbone interact. energy: -0.189 local terms energy: -397.213584 where: bonds (distance) C4'-P energy: -69.411 bonds (distance) P-C4' energy: -71.085 flat angles C4'-P-C4' energy: -94.518 flat angles P-C4'-P energy: -48.212 tors. eta vs tors. theta energy: -113.988 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1219.608179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.608179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.109291 (E_RNA) where: Base-Base interactions energy: -867.566 where: short stacking energy: -348.500 Base-Backbone interact. energy: -2.026 local terms energy: -352.516891 where: bonds (distance) C4'-P energy: -64.631 bonds (distance) P-C4' energy: -67.312 flat angles C4'-P-C4' energy: -74.058 flat angles P-C4'-P energy: -47.381 tors. eta vs tors. theta energy: -99.136 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1212.370416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.370416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.302047 (E_RNA) where: Base-Base interactions energy: -852.521 where: short stacking energy: -364.379 Base-Backbone interact. energy: 2.203 local terms energy: -363.984267 where: bonds (distance) C4'-P energy: -64.151 bonds (distance) P-C4' energy: -71.700 flat angles C4'-P-C4' energy: -74.750 flat angles P-C4'-P energy: -52.599 tors. eta vs tors. theta energy: -100.785 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1075.016647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.016647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.553903 (E_RNA) where: Base-Base interactions energy: -756.233 where: short stacking energy: -306.136 Base-Backbone interact. energy: 2.900 local terms energy: -324.221475 where: bonds (distance) C4'-P energy: -63.217 bonds (distance) P-C4' energy: -65.892 flat angles C4'-P-C4' energy: -67.868 flat angles P-C4'-P energy: -49.268 tors. eta vs tors. theta energy: -77.977 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1591.427038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.427038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.047362 (E_RNA) where: Base-Base interactions energy: -1137.702 where: short stacking energy: -488.009 Base-Backbone interact. energy: -2.844 local terms energy: -452.501283 where: bonds (distance) C4'-P energy: -77.091 bonds (distance) P-C4' energy: -78.981 flat angles C4'-P-C4' energy: -101.874 flat angles P-C4'-P energy: -51.825 tors. eta vs tors. theta energy: -142.730 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1523.094080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.094080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.387298 (E_RNA) where: Base-Base interactions energy: -1086.635 where: short stacking energy: -475.504 Base-Backbone interact. energy: -0.447 local terms energy: -437.305784 where: bonds (distance) C4'-P energy: -72.471 bonds (distance) P-C4' energy: -74.211 flat angles C4'-P-C4' energy: -97.156 flat angles P-C4'-P energy: -58.050 tors. eta vs tors. theta energy: -135.417 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1458.899432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.899432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.178299 (E_RNA) where: Base-Base interactions energy: -1042.140 where: short stacking energy: -465.668 Base-Backbone interact. energy: -0.796 local terms energy: -416.242440 where: bonds (distance) C4'-P energy: -69.075 bonds (distance) P-C4' energy: -67.624 flat angles C4'-P-C4' energy: -91.404 flat angles P-C4'-P energy: -58.880 tors. eta vs tors. theta energy: -129.259 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1432.290985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.290985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.121130 (E_RNA) where: Base-Base interactions energy: -1043.516 where: short stacking energy: -439.259 Base-Backbone interact. energy: 0.190 local terms energy: -389.794997 where: bonds (distance) C4'-P energy: -74.430 bonds (distance) P-C4' energy: -63.237 flat angles C4'-P-C4' energy: -85.067 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -119.307 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1396.132776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.132776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.889943 (E_RNA) where: Base-Base interactions energy: -992.233 where: short stacking energy: -409.892 Base-Backbone interact. energy: -1.272 local terms energy: -404.384769 where: bonds (distance) C4'-P energy: -67.282 bonds (distance) P-C4' energy: -81.822 flat angles C4'-P-C4' energy: -92.585 flat angles P-C4'-P energy: -50.766 tors. eta vs tors. theta energy: -111.930 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1379.962722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.962722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.044835 (E_RNA) where: Base-Base interactions energy: -963.408 where: short stacking energy: -426.149 Base-Backbone interact. energy: -0.779 local terms energy: -416.857832 where: bonds (distance) C4'-P energy: -67.115 bonds (distance) P-C4' energy: -75.685 flat angles C4'-P-C4' energy: -94.827 flat angles P-C4'-P energy: -52.777 tors. eta vs tors. theta energy: -126.453 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1258.424450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.424450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.546729 (E_RNA) where: Base-Base interactions energy: -871.445 where: short stacking energy: -384.885 Base-Backbone interact. energy: 0.926 local terms energy: -389.027480 where: bonds (distance) C4'-P energy: -71.039 bonds (distance) P-C4' energy: -74.208 flat angles C4'-P-C4' energy: -84.141 flat angles P-C4'-P energy: -51.453 tors. eta vs tors. theta energy: -108.187 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1258.584824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.584824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.688087 (E_RNA) where: Base-Base interactions energy: -862.986 where: short stacking energy: -401.526 Base-Backbone interact. energy: 0.178 local terms energy: -396.880327 where: bonds (distance) C4'-P energy: -76.895 bonds (distance) P-C4' energy: -70.179 flat angles C4'-P-C4' energy: -81.954 flat angles P-C4'-P energy: -50.481 tors. eta vs tors. theta energy: -117.372 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1203.494899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.494899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.755785 (E_RNA) where: Base-Base interactions energy: -848.982 where: short stacking energy: -364.373 Base-Backbone interact. energy: -1.922 local terms energy: -353.851718 where: bonds (distance) C4'-P energy: -57.975 bonds (distance) P-C4' energy: -73.786 flat angles C4'-P-C4' energy: -79.836 flat angles P-C4'-P energy: -49.701 tors. eta vs tors. theta energy: -92.555 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1087.207980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.207980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.536986 (E_RNA) where: Base-Base interactions energy: -778.587 where: short stacking energy: -327.489 Base-Backbone interact. energy: -0.516 local terms energy: -310.434554 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -75.697 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -87.167 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1590.806591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.806591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.387402 (E_RNA) where: Base-Base interactions energy: -1127.497 where: short stacking energy: -483.960 Base-Backbone interact. energy: -2.010 local terms energy: -462.879974 where: bonds (distance) C4'-P energy: -69.777 bonds (distance) P-C4' energy: -86.402 flat angles C4'-P-C4' energy: -100.152 flat angles P-C4'-P energy: -60.495 tors. eta vs tors. theta energy: -146.054 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1543.971086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.971086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.247900 (E_RNA) where: Base-Base interactions energy: -1095.547 where: short stacking energy: -478.890 Base-Backbone interact. energy: -0.223 local terms energy: -449.478409 where: bonds (distance) C4'-P energy: -81.515 bonds (distance) P-C4' energy: -75.308 flat angles C4'-P-C4' energy: -90.789 flat angles P-C4'-P energy: -60.430 tors. eta vs tors. theta energy: -141.437 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1466.431667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.431667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.187746 (E_RNA) where: Base-Base interactions energy: -1036.582 where: short stacking energy: -478.495 Base-Backbone interact. energy: -0.656 local terms energy: -429.949622 where: bonds (distance) C4'-P energy: -68.007 bonds (distance) P-C4' energy: -75.004 flat angles C4'-P-C4' energy: -92.760 flat angles P-C4'-P energy: -58.039 tors. eta vs tors. theta energy: -136.139 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1423.732476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.732476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.140095 (E_RNA) where: Base-Base interactions energy: -1028.009 where: short stacking energy: -422.646 Base-Backbone interact. energy: -2.433 local terms energy: -393.698192 where: bonds (distance) C4'-P energy: -66.769 bonds (distance) P-C4' energy: -72.138 flat angles C4'-P-C4' energy: -93.493 flat angles P-C4'-P energy: -55.646 tors. eta vs tors. theta energy: -105.652 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1391.466186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.466186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.498025 (E_RNA) where: Base-Base interactions energy: -994.993 where: short stacking energy: -416.078 Base-Backbone interact. energy: -2.024 local terms energy: -397.481021 where: bonds (distance) C4'-P energy: -64.642 bonds (distance) P-C4' energy: -74.426 flat angles C4'-P-C4' energy: -88.090 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -122.310 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1325.914631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.914631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.926785 (E_RNA) where: Base-Base interactions energy: -934.565 where: short stacking energy: -420.478 Base-Backbone interact. energy: 1.236 local terms energy: -393.598328 where: bonds (distance) C4'-P energy: -61.720 bonds (distance) P-C4' energy: -66.381 flat angles C4'-P-C4' energy: -77.609 flat angles P-C4'-P energy: -65.465 tors. eta vs tors. theta energy: -122.423 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1270.360776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.360776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.683698 (E_RNA) where: Base-Base interactions energy: -872.483 where: short stacking energy: -373.931 Base-Backbone interact. energy: -1.453 local terms energy: -397.747665 where: bonds (distance) C4'-P energy: -76.000 bonds (distance) P-C4' energy: -71.050 flat angles C4'-P-C4' energy: -74.631 flat angles P-C4'-P energy: -59.764 tors. eta vs tors. theta energy: -116.303 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1231.237570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.237570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.704194 (E_RNA) where: Base-Base interactions energy: -889.658 where: short stacking energy: -385.787 Base-Backbone interact. energy: 1.661 local terms energy: -345.706590 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -60.679 flat angles C4'-P-C4' energy: -73.562 flat angles P-C4'-P energy: -52.152 tors. eta vs tors. theta energy: -103.283 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1181.774066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.774066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.673590 (E_RNA) where: Base-Base interactions energy: -837.576 where: short stacking energy: -370.034 Base-Backbone interact. energy: -0.681 local terms energy: -344.416189 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -71.995 flat angles P-C4'-P energy: -50.795 tors. eta vs tors. theta energy: -105.582 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1077.211904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.211904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.289177 (E_RNA) where: Base-Base interactions energy: -743.880 where: short stacking energy: -320.125 Base-Backbone interact. energy: -0.729 local terms energy: -333.680570 where: bonds (distance) C4'-P energy: -77.062 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -82.195 flat angles P-C4'-P energy: -51.310 tors. eta vs tors. theta energy: -69.086 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1585.146738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.146738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.667975 (E_RNA) where: Base-Base interactions energy: -1119.123 where: short stacking energy: -478.984 Base-Backbone interact. energy: -1.562 local terms energy: -466.982505 where: bonds (distance) C4'-P energy: -84.433 bonds (distance) P-C4' energy: -82.882 flat angles C4'-P-C4' energy: -91.051 flat angles P-C4'-P energy: -68.399 tors. eta vs tors. theta energy: -140.218 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1521.985993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.985993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.338418 (E_RNA) where: Base-Base interactions energy: -1088.262 where: short stacking energy: -468.222 Base-Backbone interact. energy: 0.241 local terms energy: -434.317974 where: bonds (distance) C4'-P energy: -60.088 bonds (distance) P-C4' energy: -77.343 flat angles C4'-P-C4' energy: -95.478 flat angles P-C4'-P energy: -62.514 tors. eta vs tors. theta energy: -138.894 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1428.628360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.628360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.890252 (E_RNA) where: Base-Base interactions energy: -999.149 where: short stacking energy: -438.611 Base-Backbone interact. energy: -1.357 local terms energy: -429.384506 where: bonds (distance) C4'-P energy: -65.759 bonds (distance) P-C4' energy: -76.456 flat angles C4'-P-C4' energy: -95.778 flat angles P-C4'-P energy: -59.015 tors. eta vs tors. theta energy: -132.377 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1435.922943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.922943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.699237 (E_RNA) where: Base-Base interactions energy: -1025.221 where: short stacking energy: -415.979 Base-Backbone interact. energy: -1.697 local terms energy: -409.781554 where: bonds (distance) C4'-P energy: -69.750 bonds (distance) P-C4' energy: -77.852 flat angles C4'-P-C4' energy: -89.319 flat angles P-C4'-P energy: -50.828 tors. eta vs tors. theta energy: -122.032 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1437.219893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.219893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.582978 (E_RNA) where: Base-Base interactions energy: -1021.430 where: short stacking energy: -439.455 Base-Backbone interact. energy: -1.740 local terms energy: -415.412593 where: bonds (distance) C4'-P energy: -73.681 bonds (distance) P-C4' energy: -64.701 flat angles C4'-P-C4' energy: -89.723 flat angles P-C4'-P energy: -59.519 tors. eta vs tors. theta energy: -127.789 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1299.132717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.132717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.296482 (E_RNA) where: Base-Base interactions energy: -891.233 where: short stacking energy: -389.886 Base-Backbone interact. energy: -2.730 local terms energy: -406.333970 where: bonds (distance) C4'-P energy: -74.145 bonds (distance) P-C4' energy: -79.437 flat angles C4'-P-C4' energy: -91.823 flat angles P-C4'-P energy: -46.429 tors. eta vs tors. theta energy: -114.499 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1319.669629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.669629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.337643 (E_RNA) where: Base-Base interactions energy: -924.921 where: short stacking energy: -419.595 Base-Backbone interact. energy: -0.971 local terms energy: -395.445870 where: bonds (distance) C4'-P energy: -70.013 bonds (distance) P-C4' energy: -63.772 flat angles C4'-P-C4' energy: -88.839 flat angles P-C4'-P energy: -55.545 tors. eta vs tors. theta energy: -117.276 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1240.417261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.417261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.177823 (E_RNA) where: Base-Base interactions energy: -886.771 where: short stacking energy: -376.981 Base-Backbone interact. energy: -1.416 local terms energy: -353.991018 where: bonds (distance) C4'-P energy: -66.532 bonds (distance) P-C4' energy: -64.953 flat angles C4'-P-C4' energy: -73.247 flat angles P-C4'-P energy: -47.596 tors. eta vs tors. theta energy: -101.663 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1181.801418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.801418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.121729 (E_RNA) where: Base-Base interactions energy: -813.774 where: short stacking energy: -345.186 Base-Backbone interact. energy: -1.440 local terms energy: -367.907607 where: bonds (distance) C4'-P energy: -67.921 bonds (distance) P-C4' energy: -68.917 flat angles C4'-P-C4' energy: -77.735 flat angles P-C4'-P energy: -60.424 tors. eta vs tors. theta energy: -92.911 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1111.225097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.225097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.150180 (E_RNA) where: Base-Base interactions energy: -764.979 where: short stacking energy: -332.396 Base-Backbone interact. energy: -0.159 local terms energy: -348.012818 where: bonds (distance) C4'-P energy: -57.666 bonds (distance) P-C4' energy: -61.989 flat angles C4'-P-C4' energy: -82.925 flat angles P-C4'-P energy: -67.220 tors. eta vs tors. theta energy: -78.213 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1563.011390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.011390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.815912 (E_RNA) where: Base-Base interactions energy: -1114.182 where: short stacking energy: -483.044 Base-Backbone interact. energy: -1.229 local terms energy: -448.405091 where: bonds (distance) C4'-P energy: -79.658 bonds (distance) P-C4' energy: -81.740 flat angles C4'-P-C4' energy: -93.823 flat angles P-C4'-P energy: -58.795 tors. eta vs tors. theta energy: -134.389 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1516.444009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.444009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.957067 (E_RNA) where: Base-Base interactions energy: -1080.705 where: short stacking energy: -471.774 Base-Backbone interact. energy: -1.763 local terms energy: -436.489244 where: bonds (distance) C4'-P energy: -82.839 bonds (distance) P-C4' energy: -77.739 flat angles C4'-P-C4' energy: -82.910 flat angles P-C4'-P energy: -55.618 tors. eta vs tors. theta energy: -137.384 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1460.756880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.756880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.512078 (E_RNA) where: Base-Base interactions energy: -1029.178 where: short stacking energy: -459.606 Base-Backbone interact. energy: -0.979 local terms energy: -432.355398 where: bonds (distance) C4'-P energy: -68.098 bonds (distance) P-C4' energy: -82.691 flat angles C4'-P-C4' energy: -94.992 flat angles P-C4'-P energy: -53.796 tors. eta vs tors. theta energy: -132.778 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1405.721870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.721870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.423244 (E_RNA) where: Base-Base interactions energy: -995.568 where: short stacking energy: -423.350 Base-Backbone interact. energy: -0.911 local terms energy: -409.944056 where: bonds (distance) C4'-P energy: -70.423 bonds (distance) P-C4' energy: -75.359 flat angles C4'-P-C4' energy: -87.834 flat angles P-C4'-P energy: -54.403 tors. eta vs tors. theta energy: -121.925 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1440.485698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.485698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.759880 (E_RNA) where: Base-Base interactions energy: -1052.501 where: short stacking energy: -426.491 Base-Backbone interact. energy: 0.885 local terms energy: -390.144298 where: bonds (distance) C4'-P energy: -62.870 bonds (distance) P-C4' energy: -64.085 flat angles C4'-P-C4' energy: -93.765 flat angles P-C4'-P energy: -52.140 tors. eta vs tors. theta energy: -117.284 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1303.946161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.946161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.203572 (E_RNA) where: Base-Base interactions energy: -901.441 where: short stacking energy: -388.207 Base-Backbone interact. energy: -0.374 local terms energy: -403.388705 where: bonds (distance) C4'-P energy: -71.669 bonds (distance) P-C4' energy: -74.712 flat angles C4'-P-C4' energy: -82.069 flat angles P-C4'-P energy: -57.986 tors. eta vs tors. theta energy: -116.953 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1294.210480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.210480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.471036 (E_RNA) where: Base-Base interactions energy: -892.337 where: short stacking energy: -402.473 Base-Backbone interact. energy: -3.665 local terms energy: -399.469203 where: bonds (distance) C4'-P energy: -61.619 bonds (distance) P-C4' energy: -71.286 flat angles C4'-P-C4' energy: -83.483 flat angles P-C4'-P energy: -62.205 tors. eta vs tors. theta energy: -120.876 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1291.409850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.409850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.210362 (E_RNA) where: Base-Base interactions energy: -900.684 where: short stacking energy: -373.494 Base-Backbone interact. energy: -1.201 local terms energy: -390.325299 where: bonds (distance) C4'-P energy: -75.180 bonds (distance) P-C4' energy: -71.610 flat angles C4'-P-C4' energy: -74.217 flat angles P-C4'-P energy: -59.293 tors. eta vs tors. theta energy: -110.026 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1166.867592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.867592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.486470 (E_RNA) where: Base-Base interactions energy: -809.160 where: short stacking energy: -340.844 Base-Backbone interact. energy: -0.542 local terms energy: -357.785329 where: bonds (distance) C4'-P energy: -71.983 bonds (distance) P-C4' energy: -70.726 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -58.719 tors. eta vs tors. theta energy: -93.930 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1099.506001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.506001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.052523 (E_RNA) where: Base-Base interactions energy: -779.600 where: short stacking energy: -345.526 Base-Backbone interact. energy: 0.236 local terms energy: -321.688526 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -58.811 flat angles C4'-P-C4' energy: -75.542 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -88.717 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1547.850335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.850335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.784802 (E_RNA) where: Base-Base interactions energy: -1089.408 where: short stacking energy: -485.113 Base-Backbone interact. energy: -0.981 local terms energy: -458.395961 where: bonds (distance) C4'-P energy: -83.637 bonds (distance) P-C4' energy: -78.120 flat angles C4'-P-C4' energy: -92.353 flat angles P-C4'-P energy: -67.404 tors. eta vs tors. theta energy: -136.882 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1530.294828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.294828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.017302 (E_RNA) where: Base-Base interactions energy: -1069.783 where: short stacking energy: -443.989 Base-Backbone interact. energy: -1.164 local terms energy: -460.070926 where: bonds (distance) C4'-P energy: -85.781 bonds (distance) P-C4' energy: -69.444 flat angles C4'-P-C4' energy: -91.851 flat angles P-C4'-P energy: -75.552 tors. eta vs tors. theta energy: -137.443 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1464.723161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.723161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.407419 (E_RNA) where: Base-Base interactions energy: -1046.072 where: short stacking energy: -470.769 Base-Backbone interact. energy: 0.046 local terms energy: -420.381720 where: bonds (distance) C4'-P energy: -62.227 bonds (distance) P-C4' energy: -70.827 flat angles C4'-P-C4' energy: -95.304 flat angles P-C4'-P energy: -61.841 tors. eta vs tors. theta energy: -130.182 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1423.095658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.095658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.209756 (E_RNA) where: Base-Base interactions energy: -995.376 where: short stacking energy: -454.632 Base-Backbone interact. energy: -1.850 local terms energy: -427.983676 where: bonds (distance) C4'-P energy: -75.545 bonds (distance) P-C4' energy: -77.672 flat angles C4'-P-C4' energy: -84.457 flat angles P-C4'-P energy: -59.520 tors. eta vs tors. theta energy: -130.789 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1424.381996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.381996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.927132 (E_RNA) where: Base-Base interactions energy: -1024.903 where: short stacking energy: -417.652 Base-Backbone interact. energy: -0.683 local terms energy: -399.341111 where: bonds (distance) C4'-P energy: -67.145 bonds (distance) P-C4' energy: -66.177 flat angles C4'-P-C4' energy: -91.464 flat angles P-C4'-P energy: -56.359 tors. eta vs tors. theta energy: -118.196 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1346.727895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.727895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.729596 (E_RNA) where: Base-Base interactions energy: -941.193 where: short stacking energy: -405.586 Base-Backbone interact. energy: -0.191 local terms energy: -406.345995 where: bonds (distance) C4'-P energy: -73.188 bonds (distance) P-C4' energy: -69.616 flat angles C4'-P-C4' energy: -85.020 flat angles P-C4'-P energy: -58.439 tors. eta vs tors. theta energy: -120.084 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1323.834585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.834585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.745043 (E_RNA) where: Base-Base interactions energy: -932.830 where: short stacking energy: -419.608 Base-Backbone interact. energy: -3.021 local terms energy: -389.894514 where: bonds (distance) C4'-P energy: -71.007 bonds (distance) P-C4' energy: -70.690 flat angles C4'-P-C4' energy: -70.636 flat angles P-C4'-P energy: -50.923 tors. eta vs tors. theta energy: -126.638 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1243.234196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.234196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.118692 (E_RNA) where: Base-Base interactions energy: -870.823 where: short stacking energy: -365.902 Base-Backbone interact. energy: -0.792 local terms energy: -372.503673 where: bonds (distance) C4'-P energy: -69.202 bonds (distance) P-C4' energy: -77.862 flat angles C4'-P-C4' energy: -75.335 flat angles P-C4'-P energy: -47.195 tors. eta vs tors. theta energy: -102.909 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1172.650033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.650033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.561838 (E_RNA) where: Base-Base interactions energy: -835.728 where: short stacking energy: -363.582 Base-Backbone interact. energy: 3.928 local terms energy: -341.760999 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -71.384 flat angles C4'-P-C4' energy: -83.953 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -98.345 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1113.625428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.625428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.242970 (E_RNA) where: Base-Base interactions energy: -764.875 where: short stacking energy: -322.186 Base-Backbone interact. energy: -0.651 local terms energy: -348.716676 where: bonds (distance) C4'-P energy: -71.857 bonds (distance) P-C4' energy: -63.249 flat angles C4'-P-C4' energy: -69.972 flat angles P-C4'-P energy: -55.041 tors. eta vs tors. theta energy: -88.597 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1561.801164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.801164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.461165 (E_RNA) where: Base-Base interactions energy: -1111.755 where: short stacking energy: -467.225 Base-Backbone interact. energy: -1.597 local terms energy: -451.109555 where: bonds (distance) C4'-P energy: -79.745 bonds (distance) P-C4' energy: -86.663 flat angles C4'-P-C4' energy: -86.620 flat angles P-C4'-P energy: -56.362 tors. eta vs tors. theta energy: -141.719 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1533.920497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.920497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.765030 (E_RNA) where: Base-Base interactions energy: -1082.297 where: short stacking energy: -464.070 Base-Backbone interact. energy: 0.297 local terms energy: -453.765430 where: bonds (distance) C4'-P energy: -79.486 bonds (distance) P-C4' energy: -67.133 flat angles C4'-P-C4' energy: -91.481 flat angles P-C4'-P energy: -71.481 tors. eta vs tors. theta energy: -144.184 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1443.388396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.388396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.531763 (E_RNA) where: Base-Base interactions energy: -1007.415 where: short stacking energy: -457.730 Base-Backbone interact. energy: -2.495 local terms energy: -435.621388 where: bonds (distance) C4'-P energy: -81.980 bonds (distance) P-C4' energy: -74.967 flat angles C4'-P-C4' energy: -94.317 flat angles P-C4'-P energy: -53.118 tors. eta vs tors. theta energy: -131.239 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1459.996387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.996387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.814313 (E_RNA) where: Base-Base interactions energy: -1022.811 where: short stacking energy: -434.252 Base-Backbone interact. energy: -1.720 local terms energy: -436.283602 where: bonds (distance) C4'-P energy: -81.259 bonds (distance) P-C4' energy: -85.259 flat angles C4'-P-C4' energy: -87.539 flat angles P-C4'-P energy: -65.188 tors. eta vs tors. theta energy: -117.037 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1397.973446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.973446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.551949 (E_RNA) where: Base-Base interactions energy: -992.584 where: short stacking energy: -438.999 Base-Backbone interact. energy: -1.984 local terms energy: -403.984043 where: bonds (distance) C4'-P energy: -75.149 bonds (distance) P-C4' energy: -70.564 flat angles C4'-P-C4' energy: -75.444 flat angles P-C4'-P energy: -54.265 tors. eta vs tors. theta energy: -128.561 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1342.980522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.980522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.921081 (E_RNA) where: Base-Base interactions energy: -940.895 where: short stacking energy: -403.403 Base-Backbone interact. energy: -1.554 local terms energy: -402.471704 where: bonds (distance) C4'-P energy: -70.161 bonds (distance) P-C4' energy: -80.497 flat angles C4'-P-C4' energy: -75.204 flat angles P-C4'-P energy: -60.368 tors. eta vs tors. theta energy: -116.242 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1337.101585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.101585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.371628 (E_RNA) where: Base-Base interactions energy: -942.713 where: short stacking energy: -407.871 Base-Backbone interact. energy: -0.818 local terms energy: -395.840691 where: bonds (distance) C4'-P energy: -69.700 bonds (distance) P-C4' energy: -66.813 flat angles C4'-P-C4' energy: -88.022 flat angles P-C4'-P energy: -53.452 tors. eta vs tors. theta energy: -117.854 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1253.563146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.563146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.096509 (E_RNA) where: Base-Base interactions energy: -896.086 where: short stacking energy: -389.327 Base-Backbone interact. energy: -0.509 local terms energy: -357.501520 where: bonds (distance) C4'-P energy: -66.509 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -80.830 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -109.640 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1134.310086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.310086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.351844 (E_RNA) where: Base-Base interactions energy: -805.200 where: short stacking energy: -347.455 Base-Backbone interact. energy: -1.769 local terms energy: -328.382803 where: bonds (distance) C4'-P energy: -62.354 bonds (distance) P-C4' energy: -64.596 flat angles C4'-P-C4' energy: -71.461 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -86.177 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1088.153084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.153084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.303358 (E_RNA) where: Base-Base interactions energy: -756.357 where: short stacking energy: -314.052 Base-Backbone interact. energy: -0.250 local terms energy: -332.696520 where: bonds (distance) C4'-P energy: -63.949 bonds (distance) P-C4' energy: -62.041 flat angles C4'-P-C4' energy: -73.446 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -84.093 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1562.595799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.595799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.932567 (E_RNA) where: Base-Base interactions energy: -1105.527 where: short stacking energy: -482.355 Base-Backbone interact. energy: -0.955 local terms energy: -457.450519 where: bonds (distance) C4'-P energy: -73.951 bonds (distance) P-C4' energy: -83.780 flat angles C4'-P-C4' energy: -90.766 flat angles P-C4'-P energy: -62.333 tors. eta vs tors. theta energy: -146.620 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1534.965834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.965834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.520873 (E_RNA) where: Base-Base interactions energy: -1105.991 where: short stacking energy: -469.109 Base-Backbone interact. energy: -0.452 local terms energy: -430.077533 where: bonds (distance) C4'-P energy: -75.169 bonds (distance) P-C4' energy: -81.861 flat angles C4'-P-C4' energy: -85.062 flat angles P-C4'-P energy: -55.730 tors. eta vs tors. theta energy: -132.257 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1512.465659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.465659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.010602 (E_RNA) where: Base-Base interactions energy: -1073.773 where: short stacking energy: -452.350 Base-Backbone interact. energy: -1.607 local terms energy: -437.630154 where: bonds (distance) C4'-P energy: -84.254 bonds (distance) P-C4' energy: -74.914 flat angles C4'-P-C4' energy: -91.700 flat angles P-C4'-P energy: -51.923 tors. eta vs tors. theta energy: -134.839 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1423.194990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.194990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.232813 (E_RNA) where: Base-Base interactions energy: -1004.486 where: short stacking energy: -430.178 Base-Backbone interact. energy: -0.419 local terms energy: -420.328439 where: bonds (distance) C4'-P energy: -76.236 bonds (distance) P-C4' energy: -66.868 flat angles C4'-P-C4' energy: -81.025 flat angles P-C4'-P energy: -65.702 tors. eta vs tors. theta energy: -130.497 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1365.628893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.628893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.608185 (E_RNA) where: Base-Base interactions energy: -951.947 where: short stacking energy: -427.554 Base-Backbone interact. energy: -0.582 local terms energy: -414.078445 where: bonds (distance) C4'-P energy: -62.189 bonds (distance) P-C4' energy: -80.832 flat angles C4'-P-C4' energy: -89.231 flat angles P-C4'-P energy: -60.953 tors. eta vs tors. theta energy: -120.872 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1360.091053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.091053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.296220 (E_RNA) where: Base-Base interactions energy: -938.753 where: short stacking energy: -422.519 Base-Backbone interact. energy: -0.738 local terms energy: -421.804977 where: bonds (distance) C4'-P energy: -73.031 bonds (distance) P-C4' energy: -82.603 flat angles C4'-P-C4' energy: -82.831 flat angles P-C4'-P energy: -51.226 tors. eta vs tors. theta energy: -132.114 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1365.304120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.304120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.376256 (E_RNA) where: Base-Base interactions energy: -962.675 where: short stacking energy: -398.441 Base-Backbone interact. energy: -0.824 local terms energy: -402.877410 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -75.142 flat angles C4'-P-C4' energy: -88.217 flat angles P-C4'-P energy: -61.238 tors. eta vs tors. theta energy: -119.659 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1252.512310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.512310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.877533 (E_RNA) where: Base-Base interactions energy: -872.687 where: short stacking energy: -369.988 Base-Backbone interact. energy: -0.904 local terms energy: -379.286429 where: bonds (distance) C4'-P energy: -59.360 bonds (distance) P-C4' energy: -70.595 flat angles C4'-P-C4' energy: -81.016 flat angles P-C4'-P energy: -62.958 tors. eta vs tors. theta energy: -105.358 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1169.836675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.836675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.608281 (E_RNA) where: Base-Base interactions energy: -809.989 where: short stacking energy: -344.116 Base-Backbone interact. energy: 0.530 local terms energy: -361.149371 where: bonds (distance) C4'-P energy: -75.020 bonds (distance) P-C4' energy: -66.962 flat angles C4'-P-C4' energy: -73.811 flat angles P-C4'-P energy: -52.641 tors. eta vs tors. theta energy: -92.715 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1071.456364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.456364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.032502 (E_RNA) where: Base-Base interactions energy: -740.758 where: short stacking energy: -305.749 Base-Backbone interact. energy: 0.164 local terms energy: -332.437644 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -76.790 flat angles C4'-P-C4' energy: -77.663 flat angles P-C4'-P energy: -53.346 tors. eta vs tors. theta energy: -74.342 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1569.220432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.220432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.534860 (E_RNA) where: Base-Base interactions energy: -1091.871 where: short stacking energy: -483.527 Base-Backbone interact. energy: -0.672 local terms energy: -477.991864 where: bonds (distance) C4'-P energy: -82.253 bonds (distance) P-C4' energy: -87.955 flat angles C4'-P-C4' energy: -92.875 flat angles P-C4'-P energy: -69.748 tors. eta vs tors. theta energy: -145.161 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1537.054431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.054431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.447553 (E_RNA) where: Base-Base interactions energy: -1104.827 where: short stacking energy: -462.080 Base-Backbone interact. energy: 1.031 local terms energy: -434.650845 where: bonds (distance) C4'-P energy: -77.147 bonds (distance) P-C4' energy: -74.856 flat angles C4'-P-C4' energy: -85.121 flat angles P-C4'-P energy: -66.351 tors. eta vs tors. theta energy: -131.176 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1528.858372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.858372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.432713 (E_RNA) where: Base-Base interactions energy: -1081.804 where: short stacking energy: -449.615 Base-Backbone interact. energy: -1.110 local terms energy: -446.518433 where: bonds (distance) C4'-P energy: -79.624 bonds (distance) P-C4' energy: -79.784 flat angles C4'-P-C4' energy: -94.546 flat angles P-C4'-P energy: -62.558 tors. eta vs tors. theta energy: -130.006 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1447.646281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.646281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.662142 (E_RNA) where: Base-Base interactions energy: -1008.763 where: short stacking energy: -443.938 Base-Backbone interact. energy: -2.140 local terms energy: -437.758897 where: bonds (distance) C4'-P energy: -73.977 bonds (distance) P-C4' energy: -76.227 flat angles C4'-P-C4' energy: -88.454 flat angles P-C4'-P energy: -68.244 tors. eta vs tors. theta energy: -130.856 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1401.463716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.463716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.938427 (E_RNA) where: Base-Base interactions energy: -978.740 where: short stacking energy: -427.764 Base-Backbone interact. energy: -1.055 local terms energy: -422.143674 where: bonds (distance) C4'-P energy: -65.311 bonds (distance) P-C4' energy: -77.253 flat angles C4'-P-C4' energy: -94.815 flat angles P-C4'-P energy: -59.823 tors. eta vs tors. theta energy: -124.942 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1390.401472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.401472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.995152 (E_RNA) where: Base-Base interactions energy: -1007.705 where: short stacking energy: -434.255 Base-Backbone interact. energy: -1.223 local terms energy: -383.067071 where: bonds (distance) C4'-P energy: -59.238 bonds (distance) P-C4' energy: -71.428 flat angles C4'-P-C4' energy: -76.719 flat angles P-C4'-P energy: -47.112 tors. eta vs tors. theta energy: -128.570 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1301.925051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.925051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.051604 (E_RNA) where: Base-Base interactions energy: -904.381 where: short stacking energy: -387.640 Base-Backbone interact. energy: -2.256 local terms energy: -397.413693 where: bonds (distance) C4'-P energy: -66.676 bonds (distance) P-C4' energy: -76.187 flat angles C4'-P-C4' energy: -87.222 flat angles P-C4'-P energy: -49.102 tors. eta vs tors. theta energy: -118.227 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1264.020629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.020629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.671589 (E_RNA) where: Base-Base interactions energy: -905.811 where: short stacking energy: -379.601 Base-Backbone interact. energy: 0.539 local terms energy: -359.399657 where: bonds (distance) C4'-P energy: -62.524 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -76.400 flat angles P-C4'-P energy: -51.191 tors. eta vs tors. theta energy: -108.616 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1161.358233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.358233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.282944 (E_RNA) where: Base-Base interactions energy: -818.719 where: short stacking energy: -336.398 Base-Backbone interact. energy: -0.188 local terms energy: -343.375613 where: bonds (distance) C4'-P energy: -68.625 bonds (distance) P-C4' energy: -65.641 flat angles C4'-P-C4' energy: -77.773 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -88.392 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1070.519884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.519884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.359628 (E_RNA) where: Base-Base interactions energy: -760.874 where: short stacking energy: -318.530 Base-Backbone interact. energy: 0.662 local terms energy: -311.147938 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -67.688 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -51.626 tors. eta vs tors. theta energy: -79.029 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1577.022277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.022277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.649215 (E_RNA) where: Base-Base interactions energy: -1124.408 where: short stacking energy: -473.909 Base-Backbone interact. energy: -1.661 local terms energy: -452.579649 where: bonds (distance) C4'-P energy: -76.789 bonds (distance) P-C4' energy: -73.647 flat angles C4'-P-C4' energy: -98.227 flat angles P-C4'-P energy: -67.916 tors. eta vs tors. theta energy: -136.000 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1555.992410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.992410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.249006 (E_RNA) where: Base-Base interactions energy: -1093.973 where: short stacking energy: -479.545 Base-Backbone interact. energy: -0.893 local terms energy: -463.382705 where: bonds (distance) C4'-P energy: -78.795 bonds (distance) P-C4' energy: -74.651 flat angles C4'-P-C4' energy: -100.580 flat angles P-C4'-P energy: -70.275 tors. eta vs tors. theta energy: -139.081 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1548.900473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.900473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.239122 (E_RNA) where: Base-Base interactions energy: -1103.831 where: short stacking energy: -444.454 Base-Backbone interact. energy: -1.791 local terms energy: -443.617229 where: bonds (distance) C4'-P energy: -78.138 bonds (distance) P-C4' energy: -76.423 flat angles C4'-P-C4' energy: -88.268 flat angles P-C4'-P energy: -65.417 tors. eta vs tors. theta energy: -135.371 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1434.954664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.954664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.764520 (E_RNA) where: Base-Base interactions energy: -1023.409 where: short stacking energy: -437.582 Base-Backbone interact. energy: -0.064 local terms energy: -412.291325 where: bonds (distance) C4'-P energy: -71.796 bonds (distance) P-C4' energy: -80.461 flat angles C4'-P-C4' energy: -87.220 flat angles P-C4'-P energy: -54.784 tors. eta vs tors. theta energy: -118.029 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1361.256259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.256259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.121544 (E_RNA) where: Base-Base interactions energy: -968.531 where: short stacking energy: -430.017 Base-Backbone interact. energy: 1.000 local terms energy: -394.590415 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -66.519 flat angles C4'-P-C4' energy: -86.747 flat angles P-C4'-P energy: -61.606 tors. eta vs tors. theta energy: -118.033 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1369.722079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.722079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.397425 (E_RNA) where: Base-Base interactions energy: -962.894 where: short stacking energy: -409.642 Base-Backbone interact. energy: 0.710 local terms energy: -409.213266 where: bonds (distance) C4'-P energy: -66.973 bonds (distance) P-C4' energy: -76.424 flat angles C4'-P-C4' energy: -79.252 flat angles P-C4'-P energy: -65.368 tors. eta vs tors. theta energy: -121.197 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1352.784329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.784329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.339726 (E_RNA) where: Base-Base interactions energy: -967.981 where: short stacking energy: -428.346 Base-Backbone interact. energy: 0.166 local terms energy: -386.525002 where: bonds (distance) C4'-P energy: -61.500 bonds (distance) P-C4' energy: -65.951 flat angles C4'-P-C4' energy: -80.496 flat angles P-C4'-P energy: -53.911 tors. eta vs tors. theta energy: -124.667 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1249.222534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.222534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.040858 (E_RNA) where: Base-Base interactions energy: -899.535 where: short stacking energy: -390.998 Base-Backbone interact. energy: 1.132 local terms energy: -353.638347 where: bonds (distance) C4'-P energy: -56.477 bonds (distance) P-C4' energy: -60.087 flat angles C4'-P-C4' energy: -80.391 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -112.216 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1166.185955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.185955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.255355 (E_RNA) where: Base-Base interactions energy: -835.093 where: short stacking energy: -351.648 Base-Backbone interact. energy: -0.584 local terms energy: -331.578160 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -62.113 flat angles C4'-P-C4' energy: -66.917 flat angles P-C4'-P energy: -56.013 tors. eta vs tors. theta energy: -97.827 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1090.076101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.076101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.172162 (E_RNA) where: Base-Base interactions energy: -765.919 where: short stacking energy: -308.236 Base-Backbone interact. energy: 2.112 local terms energy: -327.364940 where: bonds (distance) C4'-P energy: -58.685 bonds (distance) P-C4' energy: -76.225 flat angles C4'-P-C4' energy: -65.298 flat angles P-C4'-P energy: -48.893 tors. eta vs tors. theta energy: -78.264 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1563.581520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.581520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.992598 (E_RNA) where: Base-Base interactions energy: -1108.486 where: short stacking energy: -468.147 Base-Backbone interact. energy: -0.298 local terms energy: -456.209088 where: bonds (distance) C4'-P energy: -86.181 bonds (distance) P-C4' energy: -78.402 flat angles C4'-P-C4' energy: -94.840 flat angles P-C4'-P energy: -63.923 tors. eta vs tors. theta energy: -132.862 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1556.059305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.059305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.780312 (E_RNA) where: Base-Base interactions energy: -1116.743 where: short stacking energy: -455.342 Base-Backbone interact. energy: -1.337 local terms energy: -438.700586 where: bonds (distance) C4'-P energy: -74.253 bonds (distance) P-C4' energy: -78.443 flat angles C4'-P-C4' energy: -94.822 flat angles P-C4'-P energy: -61.742 tors. eta vs tors. theta energy: -129.440 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1502.950361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.950361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.357244 (E_RNA) where: Base-Base interactions energy: -1057.160 where: short stacking energy: -457.639 Base-Backbone interact. energy: 0.692 local terms energy: -447.889166 where: bonds (distance) C4'-P energy: -77.667 bonds (distance) P-C4' energy: -77.290 flat angles C4'-P-C4' energy: -91.654 flat angles P-C4'-P energy: -59.295 tors. eta vs tors. theta energy: -141.983 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1421.901656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.901656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.118608 (E_RNA) where: Base-Base interactions energy: -1002.591 where: short stacking energy: -434.230 Base-Backbone interact. energy: 0.243 local terms energy: -420.771009 where: bonds (distance) C4'-P energy: -71.873 bonds (distance) P-C4' energy: -72.344 flat angles C4'-P-C4' energy: -91.790 flat angles P-C4'-P energy: -58.534 tors. eta vs tors. theta energy: -126.231 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1370.593270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.593270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.909599 (E_RNA) where: Base-Base interactions energy: -953.887 where: short stacking energy: -412.696 Base-Backbone interact. energy: -0.919 local terms energy: -416.104412 where: bonds (distance) C4'-P energy: -84.417 bonds (distance) P-C4' energy: -73.102 flat angles C4'-P-C4' energy: -83.956 flat angles P-C4'-P energy: -50.211 tors. eta vs tors. theta energy: -124.418 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1364.443259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.443259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.825862 (E_RNA) where: Base-Base interactions energy: -962.109 where: short stacking energy: -413.119 Base-Backbone interact. energy: -0.504 local terms energy: -404.213126 where: bonds (distance) C4'-P energy: -67.487 bonds (distance) P-C4' energy: -71.401 flat angles C4'-P-C4' energy: -80.518 flat angles P-C4'-P energy: -60.220 tors. eta vs tors. theta energy: -124.587 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1365.048538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.048538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.966285 (E_RNA) where: Base-Base interactions energy: -978.746 where: short stacking energy: -428.450 Base-Backbone interact. energy: -0.853 local terms energy: -387.367153 where: bonds (distance) C4'-P energy: -65.759 bonds (distance) P-C4' energy: -71.326 flat angles C4'-P-C4' energy: -72.762 flat angles P-C4'-P energy: -55.319 tors. eta vs tors. theta energy: -122.201 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1245.035226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.035226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.911767 (E_RNA) where: Base-Base interactions energy: -867.609 where: short stacking energy: -365.189 Base-Backbone interact. energy: -1.159 local terms energy: -377.143710 where: bonds (distance) C4'-P energy: -75.786 bonds (distance) P-C4' energy: -71.867 flat angles C4'-P-C4' energy: -73.840 flat angles P-C4'-P energy: -58.114 tors. eta vs tors. theta energy: -97.537 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1197.303717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.303717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.727790 (E_RNA) where: Base-Base interactions energy: -834.278 where: short stacking energy: -371.540 Base-Backbone interact. energy: -1.780 local terms energy: -361.669127 where: bonds (distance) C4'-P energy: -55.801 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -83.465 flat angles P-C4'-P energy: -58.145 tors. eta vs tors. theta energy: -101.106 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1115.683968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.683968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.061809 (E_RNA) where: Base-Base interactions energy: -787.624 where: short stacking energy: -336.315 Base-Backbone interact. energy: -0.472 local terms energy: -328.965732 where: bonds (distance) C4'-P energy: -59.580 bonds (distance) P-C4' energy: -72.919 flat angles C4'-P-C4' energy: -79.508 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -73.331 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1542.363329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.363329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.369472 (E_RNA) where: Base-Base interactions energy: -1099.365 where: short stacking energy: -476.741 Base-Backbone interact. energy: 0.309 local terms energy: -444.312717 where: bonds (distance) C4'-P energy: -77.238 bonds (distance) P-C4' energy: -79.296 flat angles C4'-P-C4' energy: -93.735 flat angles P-C4'-P energy: -56.483 tors. eta vs tors. theta energy: -137.561 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1551.864470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.864470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.224320 (E_RNA) where: Base-Base interactions energy: -1105.177 where: short stacking energy: -446.427 Base-Backbone interact. energy: -2.451 local terms energy: -444.596164 where: bonds (distance) C4'-P energy: -79.370 bonds (distance) P-C4' energy: -79.997 flat angles C4'-P-C4' energy: -89.009 flat angles P-C4'-P energy: -63.415 tors. eta vs tors. theta energy: -132.806 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1518.955769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.955769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.002227 (E_RNA) where: Base-Base interactions energy: -1055.615 where: short stacking energy: -468.873 Base-Backbone interact. energy: -1.529 local terms energy: -462.858680 where: bonds (distance) C4'-P energy: -77.008 bonds (distance) P-C4' energy: -78.616 flat angles C4'-P-C4' energy: -99.371 flat angles P-C4'-P energy: -66.850 tors. eta vs tors. theta energy: -141.015 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1448.437176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.437176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.316433 (E_RNA) where: Base-Base interactions energy: -1035.608 where: short stacking energy: -445.566 Base-Backbone interact. energy: -1.473 local terms energy: -412.235145 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -76.536 flat angles C4'-P-C4' energy: -95.375 flat angles P-C4'-P energy: -61.515 tors. eta vs tors. theta energy: -122.685 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1360.750919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.750919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.153310 (E_RNA) where: Base-Base interactions energy: -955.459 where: short stacking energy: -396.892 Base-Backbone interact. energy: -0.841 local terms energy: -405.853064 where: bonds (distance) C4'-P energy: -72.993 bonds (distance) P-C4' energy: -76.691 flat angles C4'-P-C4' energy: -79.876 flat angles P-C4'-P energy: -53.926 tors. eta vs tors. theta energy: -122.367 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1387.143041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.143041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.380851 (E_RNA) where: Base-Base interactions energy: -985.565 where: short stacking energy: -432.591 Base-Backbone interact. energy: -1.249 local terms energy: -400.566486 where: bonds (distance) C4'-P energy: -66.404 bonds (distance) P-C4' energy: -71.139 flat angles C4'-P-C4' energy: -79.908 flat angles P-C4'-P energy: -57.259 tors. eta vs tors. theta energy: -125.856 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1315.660790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.660790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.195682 (E_RNA) where: Base-Base interactions energy: -910.796 where: short stacking energy: -371.882 Base-Backbone interact. energy: -1.653 local terms energy: -404.746159 where: bonds (distance) C4'-P energy: -75.539 bonds (distance) P-C4' energy: -77.793 flat angles C4'-P-C4' energy: -84.222 flat angles P-C4'-P energy: -54.755 tors. eta vs tors. theta energy: -112.437 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1322.108114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.108114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.455982 (E_RNA) where: Base-Base interactions energy: -949.731 where: short stacking energy: -419.687 Base-Backbone interact. energy: -0.293 local terms energy: -373.432492 where: bonds (distance) C4'-P energy: -74.344 bonds (distance) P-C4' energy: -63.278 flat angles C4'-P-C4' energy: -67.863 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -122.243 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1209.835461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.835461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.959762 (E_RNA) where: Base-Base interactions energy: -860.050 where: short stacking energy: -372.259 Base-Backbone interact. energy: -0.723 local terms energy: -350.187352 where: bonds (distance) C4'-P energy: -64.117 bonds (distance) P-C4' energy: -71.041 flat angles C4'-P-C4' energy: -71.312 flat angles P-C4'-P energy: -44.831 tors. eta vs tors. theta energy: -98.886 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1080.477946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.477946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.646501 (E_RNA) where: Base-Base interactions energy: -757.674 where: short stacking energy: -323.428 Base-Backbone interact. energy: -0.501 local terms energy: -323.471744 where: bonds (distance) C4'-P energy: -54.650 bonds (distance) P-C4' energy: -71.641 flat angles C4'-P-C4' energy: -80.761 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -77.788 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1564.905386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.905386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.023657 (E_RNA) where: Base-Base interactions energy: -1112.597 where: short stacking energy: -467.678 Base-Backbone interact. energy: -0.995 local terms energy: -452.431715 where: bonds (distance) C4'-P energy: -73.754 bonds (distance) P-C4' energy: -83.967 flat angles C4'-P-C4' energy: -97.996 flat angles P-C4'-P energy: -61.023 tors. eta vs tors. theta energy: -135.692 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1582.114842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.114842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.533610 (E_RNA) where: Base-Base interactions energy: -1131.150 where: short stacking energy: -488.168 Base-Backbone interact. energy: 0.565 local terms energy: -451.947989 where: bonds (distance) C4'-P energy: -88.481 bonds (distance) P-C4' energy: -71.205 flat angles C4'-P-C4' energy: -95.684 flat angles P-C4'-P energy: -59.768 tors. eta vs tors. theta energy: -136.810 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1510.781142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.781142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.041691 (E_RNA) where: Base-Base interactions energy: -1046.227 where: short stacking energy: -454.264 Base-Backbone interact. energy: -0.212 local terms energy: -465.603015 where: bonds (distance) C4'-P energy: -80.102 bonds (distance) P-C4' energy: -78.899 flat angles C4'-P-C4' energy: -96.352 flat angles P-C4'-P energy: -67.881 tors. eta vs tors. theta energy: -142.369 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1449.270008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.270008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.854844 (E_RNA) where: Base-Base interactions energy: -1046.946 where: short stacking energy: -426.849 Base-Backbone interact. energy: 1.614 local terms energy: -404.522657 where: bonds (distance) C4'-P energy: -62.712 bonds (distance) P-C4' energy: -80.527 flat angles C4'-P-C4' energy: -82.600 flat angles P-C4'-P energy: -56.388 tors. eta vs tors. theta energy: -122.295 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1366.842590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.842590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.426125 (E_RNA) where: Base-Base interactions energy: -967.040 where: short stacking energy: -418.837 Base-Backbone interact. energy: -1.074 local terms energy: -399.311778 where: bonds (distance) C4'-P energy: -69.976 bonds (distance) P-C4' energy: -70.586 flat angles C4'-P-C4' energy: -82.179 flat angles P-C4'-P energy: -57.370 tors. eta vs tors. theta energy: -119.199 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1380.674208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.674208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.729951 (E_RNA) where: Base-Base interactions energy: -972.617 where: short stacking energy: -429.012 Base-Backbone interact. energy: -1.715 local terms energy: -407.398544 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -80.341 flat angles C4'-P-C4' energy: -88.391 flat angles P-C4'-P energy: -57.280 tors. eta vs tors. theta energy: -123.433 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1277.396196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.396196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.123428 (E_RNA) where: Base-Base interactions energy: -909.487 where: short stacking energy: -396.278 Base-Backbone interact. energy: -0.031 local terms energy: -369.605271 where: bonds (distance) C4'-P energy: -63.548 bonds (distance) P-C4' energy: -67.008 flat angles C4'-P-C4' energy: -78.380 flat angles P-C4'-P energy: -51.327 tors. eta vs tors. theta energy: -109.342 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1351.960282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.960282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.156614 (E_RNA) where: Base-Base interactions energy: -977.616 where: short stacking energy: -419.515 Base-Backbone interact. energy: -0.943 local terms energy: -376.598078 where: bonds (distance) C4'-P energy: -64.078 bonds (distance) P-C4' energy: -62.359 flat angles C4'-P-C4' energy: -83.463 flat angles P-C4'-P energy: -45.295 tors. eta vs tors. theta energy: -121.404 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1191.635418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.635418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.986353 (E_RNA) where: Base-Base interactions energy: -838.742 where: short stacking energy: -367.806 Base-Backbone interact. energy: -1.772 local terms energy: -352.471727 where: bonds (distance) C4'-P energy: -64.475 bonds (distance) P-C4' energy: -63.027 flat angles C4'-P-C4' energy: -75.847 flat angles P-C4'-P energy: -52.928 tors. eta vs tors. theta energy: -96.195 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1063.035241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.035241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.850356 (E_RNA) where: Base-Base interactions energy: -751.384 where: short stacking energy: -307.999 Base-Backbone interact. energy: 0.161 local terms energy: -314.626710 where: bonds (distance) C4'-P energy: -64.925 bonds (distance) P-C4' energy: -58.042 flat angles C4'-P-C4' energy: -68.542 flat angles P-C4'-P energy: -50.370 tors. eta vs tors. theta energy: -72.748 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1608.216365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.216365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.020130 (E_RNA) where: Base-Base interactions energy: -1144.987 where: short stacking energy: -467.312 Base-Backbone interact. energy: -2.080 local terms energy: -461.953822 where: bonds (distance) C4'-P energy: -88.528 bonds (distance) P-C4' energy: -72.219 flat angles C4'-P-C4' energy: -96.200 flat angles P-C4'-P energy: -67.849 tors. eta vs tors. theta energy: -137.159 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1534.278459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.278459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.166202 (E_RNA) where: Base-Base interactions energy: -1097.310 where: short stacking energy: -471.922 Base-Backbone interact. energy: -2.694 local terms energy: -435.162883 where: bonds (distance) C4'-P energy: -66.993 bonds (distance) P-C4' energy: -74.845 flat angles C4'-P-C4' energy: -93.638 flat angles P-C4'-P energy: -57.950 tors. eta vs tors. theta energy: -141.737 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1495.186150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.186150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.032678 (E_RNA) where: Base-Base interactions energy: -1060.594 where: short stacking energy: -459.109 Base-Backbone interact. energy: -0.952 local terms energy: -434.486771 where: bonds (distance) C4'-P energy: -74.459 bonds (distance) P-C4' energy: -85.126 flat angles C4'-P-C4' energy: -87.523 flat angles P-C4'-P energy: -55.336 tors. eta vs tors. theta energy: -132.042 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1429.591621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.591621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.112410 (E_RNA) where: Base-Base interactions energy: -1014.639 where: short stacking energy: -428.627 Base-Backbone interact. energy: 2.829 local terms energy: -419.302039 where: bonds (distance) C4'-P energy: -74.172 bonds (distance) P-C4' energy: -74.559 flat angles C4'-P-C4' energy: -86.562 flat angles P-C4'-P energy: -60.974 tors. eta vs tors. theta energy: -123.035 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1422.569915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.569915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.769173 (E_RNA) where: Base-Base interactions energy: -994.266 where: short stacking energy: -438.224 Base-Backbone interact. energy: 1.972 local terms energy: -431.475865 where: bonds (distance) C4'-P energy: -72.103 bonds (distance) P-C4' energy: -79.802 flat angles C4'-P-C4' energy: -89.083 flat angles P-C4'-P energy: -64.179 tors. eta vs tors. theta energy: -126.308 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1346.839748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.839748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.224047 (E_RNA) where: Base-Base interactions energy: -936.474 where: short stacking energy: -427.427 Base-Backbone interact. energy: -0.056 local terms energy: -410.693967 where: bonds (distance) C4'-P energy: -70.214 bonds (distance) P-C4' energy: -79.660 flat angles C4'-P-C4' energy: -83.779 flat angles P-C4'-P energy: -54.069 tors. eta vs tors. theta energy: -122.973 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1356.612723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.612723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.919197 (E_RNA) where: Base-Base interactions energy: -971.071 where: short stacking energy: -423.945 Base-Backbone interact. energy: 1.125 local terms energy: -388.973315 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -77.288 flat angles C4'-P-C4' energy: -78.139 flat angles P-C4'-P energy: -56.266 tors. eta vs tors. theta energy: -124.614 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1299.163413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.163413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.574966 (E_RNA) where: Base-Base interactions energy: -919.411 where: short stacking energy: -396.366 Base-Backbone interact. energy: 0.123 local terms energy: -381.286911 where: bonds (distance) C4'-P energy: -63.124 bonds (distance) P-C4' energy: -68.184 flat angles C4'-P-C4' energy: -82.825 flat angles P-C4'-P energy: -45.251 tors. eta vs tors. theta energy: -121.903 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1148.030554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.030554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.764150 (E_RNA) where: Base-Base interactions energy: -808.654 where: short stacking energy: -343.101 Base-Backbone interact. energy: -0.802 local terms energy: -339.308830 where: bonds (distance) C4'-P energy: -68.649 bonds (distance) P-C4' energy: -66.262 flat angles C4'-P-C4' energy: -79.441 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -81.363 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1097.255312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.255312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.599423 (E_RNA) where: Base-Base interactions energy: -769.295 where: short stacking energy: -305.663 Base-Backbone interact. energy: -1.672 local terms energy: -326.632556 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -76.019 flat angles C4'-P-C4' energy: -80.369 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -76.551 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1606.466498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.466498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.733966 (E_RNA) where: Base-Base interactions energy: -1149.943 where: short stacking energy: -488.189 Base-Backbone interact. energy: -1.814 local terms energy: -454.977522 where: bonds (distance) C4'-P energy: -83.453 bonds (distance) P-C4' energy: -72.989 flat angles C4'-P-C4' energy: -95.346 flat angles P-C4'-P energy: -70.510 tors. eta vs tors. theta energy: -132.679 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1558.901126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.901126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.947436 (E_RNA) where: Base-Base interactions energy: -1096.430 where: short stacking energy: -500.340 Base-Backbone interact. energy: -0.495 local terms energy: -463.022265 where: bonds (distance) C4'-P energy: -70.727 bonds (distance) P-C4' energy: -77.331 flat angles C4'-P-C4' energy: -98.237 flat angles P-C4'-P energy: -72.630 tors. eta vs tors. theta energy: -144.097 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1529.472449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.472449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.552821 (E_RNA) where: Base-Base interactions energy: -1086.296 where: short stacking energy: -472.494 Base-Backbone interact. energy: 0.156 local terms energy: -443.412444 where: bonds (distance) C4'-P energy: -69.563 bonds (distance) P-C4' energy: -78.321 flat angles C4'-P-C4' energy: -93.173 flat angles P-C4'-P energy: -62.882 tors. eta vs tors. theta energy: -139.473 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1415.303584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.303584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.231478 (E_RNA) where: Base-Base interactions energy: -1013.845 where: short stacking energy: -416.130 Base-Backbone interact. energy: -1.939 local terms energy: -400.447919 where: bonds (distance) C4'-P energy: -71.776 bonds (distance) P-C4' energy: -78.155 flat angles C4'-P-C4' energy: -88.375 flat angles P-C4'-P energy: -49.014 tors. eta vs tors. theta energy: -113.128 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1419.664653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.664653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.023579 (E_RNA) where: Base-Base interactions energy: -994.761 where: short stacking energy: -439.740 Base-Backbone interact. energy: -0.457 local terms energy: -425.805322 where: bonds (distance) C4'-P energy: -88.668 bonds (distance) P-C4' energy: -67.318 flat angles C4'-P-C4' energy: -81.880 flat angles P-C4'-P energy: -59.300 tors. eta vs tors. theta energy: -128.639 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1390.040474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.040474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.718698 (E_RNA) where: Base-Base interactions energy: -996.259 where: short stacking energy: -431.575 Base-Backbone interact. energy: 1.829 local terms energy: -398.289336 where: bonds (distance) C4'-P energy: -60.993 bonds (distance) P-C4' energy: -64.564 flat angles C4'-P-C4' energy: -86.390 flat angles P-C4'-P energy: -61.940 tors. eta vs tors. theta energy: -124.402 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1329.300383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.300383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.239619 (E_RNA) where: Base-Base interactions energy: -942.082 where: short stacking energy: -419.277 Base-Backbone interact. energy: -0.975 local terms energy: -387.183317 where: bonds (distance) C4'-P energy: -71.002 bonds (distance) P-C4' energy: -68.800 flat angles C4'-P-C4' energy: -82.671 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -122.739 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1248.919450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.919450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.025006 (E_RNA) where: Base-Base interactions energy: -861.772 where: short stacking energy: -369.846 Base-Backbone interact. energy: -1.511 local terms energy: -386.741741 where: bonds (distance) C4'-P energy: -57.920 bonds (distance) P-C4' energy: -80.868 flat angles C4'-P-C4' energy: -82.819 flat angles P-C4'-P energy: -59.013 tors. eta vs tors. theta energy: -106.123 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1132.272512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.272512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.044564 (E_RNA) where: Base-Base interactions energy: -778.411 where: short stacking energy: -352.695 Base-Backbone interact. energy: -0.153 local terms energy: -354.480701 where: bonds (distance) C4'-P energy: -81.466 bonds (distance) P-C4' energy: -62.124 flat angles C4'-P-C4' energy: -74.467 flat angles P-C4'-P energy: -51.317 tors. eta vs tors. theta energy: -85.107 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1113.996547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.996547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.717243 (E_RNA) where: Base-Base interactions energy: -794.711 where: short stacking energy: -332.249 Base-Backbone interact. energy: 0.434 local terms energy: -320.440006 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -78.507 flat angles P-C4'-P energy: -51.490 tors. eta vs tors. theta energy: -81.933 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1599.575004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.575004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.069772 (E_RNA) where: Base-Base interactions energy: -1154.470 where: short stacking energy: -465.450 Base-Backbone interact. energy: -2.091 local terms energy: -443.509418 where: bonds (distance) C4'-P energy: -83.317 bonds (distance) P-C4' energy: -84.383 flat angles C4'-P-C4' energy: -83.453 flat angles P-C4'-P energy: -57.000 tors. eta vs tors. theta energy: -135.357 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1550.325416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.325416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.974673 (E_RNA) where: Base-Base interactions energy: -1098.175 where: short stacking energy: -474.609 Base-Backbone interact. energy: -1.700 local terms energy: -451.099532 where: bonds (distance) C4'-P energy: -88.146 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -90.706 flat angles P-C4'-P energy: -64.909 tors. eta vs tors. theta energy: -138.773 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1513.229789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.229789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.152309 (E_RNA) where: Base-Base interactions energy: -1074.784 where: short stacking energy: -455.259 Base-Backbone interact. energy: -1.097 local terms energy: -438.270633 where: bonds (distance) C4'-P energy: -80.868 bonds (distance) P-C4' energy: -67.848 flat angles C4'-P-C4' energy: -89.856 flat angles P-C4'-P energy: -68.082 tors. eta vs tors. theta energy: -131.616 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1402.327868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.327868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.868823 (E_RNA) where: Base-Base interactions energy: -992.384 where: short stacking energy: -428.257 Base-Backbone interact. energy: -2.317 local terms energy: -408.168099 where: bonds (distance) C4'-P energy: -74.794 bonds (distance) P-C4' energy: -69.637 flat angles C4'-P-C4' energy: -94.187 flat angles P-C4'-P energy: -58.181 tors. eta vs tors. theta energy: -111.370 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1417.255558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.255558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.187566 (E_RNA) where: Base-Base interactions energy: -992.809 where: short stacking energy: -431.244 Base-Backbone interact. energy: -0.854 local terms energy: -425.524294 where: bonds (distance) C4'-P energy: -74.180 bonds (distance) P-C4' energy: -72.486 flat angles C4'-P-C4' energy: -86.172 flat angles P-C4'-P energy: -59.179 tors. eta vs tors. theta energy: -133.508 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1416.858729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.858729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.169809 (E_RNA) where: Base-Base interactions energy: -995.389 where: short stacking energy: -446.971 Base-Backbone interact. energy: -0.498 local terms energy: -423.282596 where: bonds (distance) C4'-P energy: -74.973 bonds (distance) P-C4' energy: -63.655 flat angles C4'-P-C4' energy: -90.179 flat angles P-C4'-P energy: -62.386 tors. eta vs tors. theta energy: -132.089 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1293.725760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.725760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.631175 (E_RNA) where: Base-Base interactions energy: -911.531 where: short stacking energy: -406.514 Base-Backbone interact. energy: -1.542 local terms energy: -381.557775 where: bonds (distance) C4'-P energy: -70.403 bonds (distance) P-C4' energy: -78.252 flat angles C4'-P-C4' energy: -71.400 flat angles P-C4'-P energy: -53.384 tors. eta vs tors. theta energy: -108.119 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1256.602691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.602691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.197815 (E_RNA) where: Base-Base interactions energy: -887.464 where: short stacking energy: -403.646 Base-Backbone interact. energy: -0.271 local terms energy: -370.463092 where: bonds (distance) C4'-P energy: -64.394 bonds (distance) P-C4' energy: -70.763 flat angles C4'-P-C4' energy: -78.963 flat angles P-C4'-P energy: -50.804 tors. eta vs tors. theta energy: -105.539 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1096.583441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.583441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.309705 (E_RNA) where: Base-Base interactions energy: -774.372 where: short stacking energy: -323.925 Base-Backbone interact. energy: -0.914 local terms energy: -322.024400 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -78.267 flat angles P-C4'-P energy: -49.830 tors. eta vs tors. theta energy: -92.102 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1071.307178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.307178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.113076 (E_RNA) where: Base-Base interactions energy: -751.662 where: short stacking energy: -320.078 Base-Backbone interact. energy: 0.422 local terms energy: -320.873018 where: bonds (distance) C4'-P energy: -63.807 bonds (distance) P-C4' energy: -75.948 flat angles C4'-P-C4' energy: -69.405 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -72.594 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1608.404526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.404526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.896604 (E_RNA) where: Base-Base interactions energy: -1150.083 where: short stacking energy: -474.350 Base-Backbone interact. energy: -1.761 local terms energy: -457.052450 where: bonds (distance) C4'-P energy: -80.452 bonds (distance) P-C4' energy: -82.010 flat angles C4'-P-C4' energy: -92.415 flat angles P-C4'-P energy: -70.143 tors. eta vs tors. theta energy: -132.032 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1543.993337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.993337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.006924 (E_RNA) where: Base-Base interactions energy: -1084.759 where: short stacking energy: -463.083 Base-Backbone interact. energy: 2.236 local terms energy: -462.483859 where: bonds (distance) C4'-P energy: -84.615 bonds (distance) P-C4' energy: -80.929 flat angles C4'-P-C4' energy: -96.477 flat angles P-C4'-P energy: -68.147 tors. eta vs tors. theta energy: -132.317 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1500.392024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.392024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.565308 (E_RNA) where: Base-Base interactions energy: -1059.617 where: short stacking energy: -461.316 Base-Backbone interact. energy: -0.482 local terms energy: -441.466176 where: bonds (distance) C4'-P energy: -79.115 bonds (distance) P-C4' energy: -77.657 flat angles C4'-P-C4' energy: -85.915 flat angles P-C4'-P energy: -56.415 tors. eta vs tors. theta energy: -142.363 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1436.038868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.038868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.683535 (E_RNA) where: Base-Base interactions energy: -1015.491 where: short stacking energy: -457.590 Base-Backbone interact. energy: 0.624 local terms energy: -422.816454 where: bonds (distance) C4'-P energy: -61.029 bonds (distance) P-C4' energy: -79.537 flat angles C4'-P-C4' energy: -89.835 flat angles P-C4'-P energy: -53.024 tors. eta vs tors. theta energy: -139.392 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1364.005133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.005133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.128660 (E_RNA) where: Base-Base interactions energy: -968.981 where: short stacking energy: -418.651 Base-Backbone interact. energy: 0.489 local terms energy: -396.636619 where: bonds (distance) C4'-P energy: -63.885 bonds (distance) P-C4' energy: -67.878 flat angles C4'-P-C4' energy: -89.003 flat angles P-C4'-P energy: -68.299 tors. eta vs tors. theta energy: -107.571 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1402.729468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.729468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.362426 (E_RNA) where: Base-Base interactions energy: -998.972 where: short stacking energy: -438.925 Base-Backbone interact. energy: -1.837 local terms energy: -403.553870 where: bonds (distance) C4'-P energy: -66.692 bonds (distance) P-C4' energy: -70.615 flat angles C4'-P-C4' energy: -85.373 flat angles P-C4'-P energy: -47.111 tors. eta vs tors. theta energy: -133.763 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1325.139454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.139454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.319885 (E_RNA) where: Base-Base interactions energy: -926.133 where: short stacking energy: -396.982 Base-Backbone interact. energy: -0.889 local terms energy: -399.297171 where: bonds (distance) C4'-P energy: -59.402 bonds (distance) P-C4' energy: -71.851 flat angles C4'-P-C4' energy: -90.670 flat angles P-C4'-P energy: -58.662 tors. eta vs tors. theta energy: -118.712 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1233.021470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.021470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.213805 (E_RNA) where: Base-Base interactions energy: -861.446 where: short stacking energy: -387.334 Base-Backbone interact. energy: 3.189 local terms energy: -375.956401 where: bonds (distance) C4'-P energy: -54.409 bonds (distance) P-C4' energy: -79.038 flat angles C4'-P-C4' energy: -66.910 flat angles P-C4'-P energy: -64.084 tors. eta vs tors. theta energy: -111.516 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1142.135077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.135077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.972439 (E_RNA) where: Base-Base interactions energy: -797.263 where: short stacking energy: -351.674 Base-Backbone interact. energy: -3.183 local terms energy: -342.525952 where: bonds (distance) C4'-P energy: -62.297 bonds (distance) P-C4' energy: -61.251 flat angles C4'-P-C4' energy: -79.453 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -96.780 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1071.801683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.801683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.557625 (E_RNA) where: Base-Base interactions energy: -760.044 where: short stacking energy: -332.800 Base-Backbone interact. energy: -0.613 local terms energy: -312.900628 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -64.058 flat angles C4'-P-C4' energy: -69.817 flat angles P-C4'-P energy: -45.142 tors. eta vs tors. theta energy: -82.724 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1609.664767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.664767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.823018 (E_RNA) where: Base-Base interactions energy: -1157.701 where: short stacking energy: -472.614 Base-Backbone interact. energy: -2.155 local terms energy: -449.967573 where: bonds (distance) C4'-P energy: -72.532 bonds (distance) P-C4' energy: -85.320 flat angles C4'-P-C4' energy: -91.261 flat angles P-C4'-P energy: -63.964 tors. eta vs tors. theta energy: -136.891 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1545.516798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.516798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.146739 (E_RNA) where: Base-Base interactions energy: -1104.524 where: short stacking energy: -468.851 Base-Backbone interact. energy: -0.730 local terms energy: -441.892935 where: bonds (distance) C4'-P energy: -77.620 bonds (distance) P-C4' energy: -73.300 flat angles C4'-P-C4' energy: -94.155 flat angles P-C4'-P energy: -64.026 tors. eta vs tors. theta energy: -132.791 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1496.503584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.503584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.366054 (E_RNA) where: Base-Base interactions energy: -1054.331 where: short stacking energy: -456.214 Base-Backbone interact. energy: -1.146 local terms energy: -441.888316 where: bonds (distance) C4'-P energy: -77.968 bonds (distance) P-C4' energy: -73.602 flat angles C4'-P-C4' energy: -95.988 flat angles P-C4'-P energy: -62.271 tors. eta vs tors. theta energy: -132.060 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1453.510151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.510151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.801813 (E_RNA) where: Base-Base interactions energy: -1034.058 where: short stacking energy: -451.631 Base-Backbone interact. energy: -0.336 local terms energy: -420.407974 where: bonds (distance) C4'-P energy: -63.264 bonds (distance) P-C4' energy: -73.013 flat angles C4'-P-C4' energy: -91.455 flat angles P-C4'-P energy: -67.480 tors. eta vs tors. theta energy: -125.196 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1416.654361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.654361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.653175 (E_RNA) where: Base-Base interactions energy: -1011.755 where: short stacking energy: -435.975 Base-Backbone interact. energy: -1.181 local terms energy: -404.717693 where: bonds (distance) C4'-P energy: -59.946 bonds (distance) P-C4' energy: -66.614 flat angles C4'-P-C4' energy: -89.098 flat angles P-C4'-P energy: -56.832 tors. eta vs tors. theta energy: -132.228 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1309.822347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.822347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.119467 (E_RNA) where: Base-Base interactions energy: -931.337 where: short stacking energy: -396.649 Base-Backbone interact. energy: -2.294 local terms energy: -377.489145 where: bonds (distance) C4'-P energy: -56.041 bonds (distance) P-C4' energy: -71.503 flat angles C4'-P-C4' energy: -88.068 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -117.353 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1325.640004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.640004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.701212 (E_RNA) where: Base-Base interactions energy: -927.965 where: short stacking energy: -415.468 Base-Backbone interact. energy: -0.727 local terms energy: -398.009010 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -75.496 flat angles C4'-P-C4' energy: -86.433 flat angles P-C4'-P energy: -52.418 tors. eta vs tors. theta energy: -122.735 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1228.193918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.193918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.873931 (E_RNA) where: Base-Base interactions energy: -872.907 where: short stacking energy: -364.445 Base-Backbone interact. energy: 4.424 local terms energy: -361.391381 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -70.224 flat angles C4'-P-C4' energy: -85.814 flat angles P-C4'-P energy: -48.054 tors. eta vs tors. theta energy: -100.003 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1130.760184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.760184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.639515 (E_RNA) where: Base-Base interactions energy: -792.927 where: short stacking energy: -335.238 Base-Backbone interact. energy: -2.097 local terms energy: -336.615353 where: bonds (distance) C4'-P energy: -68.882 bonds (distance) P-C4' energy: -62.259 flat angles C4'-P-C4' energy: -66.303 flat angles P-C4'-P energy: -50.092 tors. eta vs tors. theta energy: -89.080 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1101.049840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.049840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.630245 (E_RNA) where: Base-Base interactions energy: -789.686 where: short stacking energy: -328.375 Base-Backbone interact. energy: -0.530 local terms energy: -311.413731 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -59.711 flat angles C4'-P-C4' energy: -68.771 flat angles P-C4'-P energy: -50.829 tors. eta vs tors. theta energy: -78.651 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1613.640958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.640958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.166096 (E_RNA) where: Base-Base interactions energy: -1157.775 where: short stacking energy: -467.649 Base-Backbone interact. energy: 1.112 local terms energy: -458.503753 where: bonds (distance) C4'-P energy: -73.687 bonds (distance) P-C4' energy: -84.111 flat angles C4'-P-C4' energy: -97.301 flat angles P-C4'-P energy: -70.225 tors. eta vs tors. theta energy: -133.181 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1552.681750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.681750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.327409 (E_RNA) where: Base-Base interactions energy: -1098.290 where: short stacking energy: -473.268 Base-Backbone interact. energy: -0.583 local terms energy: -455.454778 where: bonds (distance) C4'-P energy: -75.977 bonds (distance) P-C4' energy: -84.343 flat angles C4'-P-C4' energy: -93.372 flat angles P-C4'-P energy: -66.783 tors. eta vs tors. theta energy: -134.980 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1496.594235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.594235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.221591 (E_RNA) where: Base-Base interactions energy: -1054.639 where: short stacking energy: -450.383 Base-Backbone interact. energy: 0.522 local terms energy: -443.104594 where: bonds (distance) C4'-P energy: -85.181 bonds (distance) P-C4' energy: -67.579 flat angles C4'-P-C4' energy: -95.150 flat angles P-C4'-P energy: -65.324 tors. eta vs tors. theta energy: -129.871 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1472.091448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.091448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.029243 (E_RNA) where: Base-Base interactions energy: -1031.269 where: short stacking energy: -455.817 Base-Backbone interact. energy: -0.372 local terms energy: -442.388118 where: bonds (distance) C4'-P energy: -84.774 bonds (distance) P-C4' energy: -77.527 flat angles C4'-P-C4' energy: -81.051 flat angles P-C4'-P energy: -62.849 tors. eta vs tors. theta energy: -136.187 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1395.951431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.951431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.473278 (E_RNA) where: Base-Base interactions energy: -998.199 where: short stacking energy: -438.754 Base-Backbone interact. energy: -1.212 local terms energy: -398.062190 where: bonds (distance) C4'-P energy: -73.569 bonds (distance) P-C4' energy: -59.598 flat angles C4'-P-C4' energy: -85.657 flat angles P-C4'-P energy: -54.776 tors. eta vs tors. theta energy: -124.462 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1330.215495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.215495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.444386 (E_RNA) where: Base-Base interactions energy: -940.596 where: short stacking energy: -422.919 Base-Backbone interact. energy: 1.698 local terms energy: -392.546942 where: bonds (distance) C4'-P energy: -71.757 bonds (distance) P-C4' energy: -69.415 flat angles C4'-P-C4' energy: -85.540 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -120.375 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1349.103428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.103428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.627749 (E_RNA) where: Base-Base interactions energy: -955.095 where: short stacking energy: -409.485 Base-Backbone interact. energy: 0.388 local terms energy: -395.920587 where: bonds (distance) C4'-P energy: -62.274 bonds (distance) P-C4' energy: -66.750 flat angles C4'-P-C4' energy: -83.824 flat angles P-C4'-P energy: -63.779 tors. eta vs tors. theta energy: -119.294 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1219.314844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.314844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.059218 (E_RNA) where: Base-Base interactions energy: -837.154 where: short stacking energy: -377.437 Base-Backbone interact. energy: -0.672 local terms energy: -384.232559 where: bonds (distance) C4'-P energy: -76.493 bonds (distance) P-C4' energy: -66.613 flat angles C4'-P-C4' energy: -83.542 flat angles P-C4'-P energy: -55.267 tors. eta vs tors. theta energy: -102.317 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1128.180186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.180186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.373494 (E_RNA) where: Base-Base interactions energy: -785.058 where: short stacking energy: -336.185 Base-Backbone interact. energy: 1.758 local terms energy: -347.073108 where: bonds (distance) C4'-P energy: -65.655 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -80.158 flat angles P-C4'-P energy: -48.636 tors. eta vs tors. theta energy: -90.924 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1072.738526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.738526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.873154 (E_RNA) where: Base-Base interactions energy: -740.895 where: short stacking energy: -333.723 Base-Backbone interact. energy: -0.817 local terms energy: -332.160886 where: bonds (distance) C4'-P energy: -65.424 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -72.262 flat angles P-C4'-P energy: -55.965 tors. eta vs tors. theta energy: -81.274 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1602.200375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.200375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.483323 (E_RNA) where: Base-Base interactions energy: -1136.332 where: short stacking energy: -480.850 Base-Backbone interact. energy: 0.988 local terms energy: -467.139814 where: bonds (distance) C4'-P energy: -89.237 bonds (distance) P-C4' energy: -85.113 flat angles C4'-P-C4' energy: -98.847 flat angles P-C4'-P energy: -63.628 tors. eta vs tors. theta energy: -130.314 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1547.277222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.277222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.161606 (E_RNA) where: Base-Base interactions energy: -1099.925 where: short stacking energy: -467.164 Base-Backbone interact. energy: -1.589 local terms energy: -446.646962 where: bonds (distance) C4'-P energy: -73.019 bonds (distance) P-C4' energy: -76.808 flat angles C4'-P-C4' energy: -95.214 flat angles P-C4'-P energy: -60.839 tors. eta vs tors. theta energy: -140.768 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1500.846351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.846351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.565937 (E_RNA) where: Base-Base interactions energy: -1056.055 where: short stacking energy: -457.085 Base-Backbone interact. energy: 0.405 local terms energy: -446.916047 where: bonds (distance) C4'-P energy: -79.301 bonds (distance) P-C4' energy: -76.941 flat angles C4'-P-C4' energy: -92.738 flat angles P-C4'-P energy: -64.649 tors. eta vs tors. theta energy: -133.287 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1486.095452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.095452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.078136 (E_RNA) where: Base-Base interactions energy: -1053.896 where: short stacking energy: -452.763 Base-Backbone interact. energy: -1.038 local terms energy: -433.143397 where: bonds (distance) C4'-P energy: -80.829 bonds (distance) P-C4' energy: -75.984 flat angles C4'-P-C4' energy: -85.559 flat angles P-C4'-P energy: -54.387 tors. eta vs tors. theta energy: -136.385 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1392.734153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.734153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.040086 (E_RNA) where: Base-Base interactions energy: -980.815 where: short stacking energy: -431.997 Base-Backbone interact. energy: -0.204 local terms energy: -413.020499 where: bonds (distance) C4'-P energy: -82.343 bonds (distance) P-C4' energy: -63.141 flat angles C4'-P-C4' energy: -84.918 flat angles P-C4'-P energy: -63.585 tors. eta vs tors. theta energy: -119.033 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1351.103369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.103369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.635039 (E_RNA) where: Base-Base interactions energy: -947.603 where: short stacking energy: -414.279 Base-Backbone interact. energy: -0.373 local terms energy: -403.659139 where: bonds (distance) C4'-P energy: -75.313 bonds (distance) P-C4' energy: -69.710 flat angles C4'-P-C4' energy: -86.054 flat angles P-C4'-P energy: -53.772 tors. eta vs tors. theta energy: -118.811 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1297.659924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.659924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.226432 (E_RNA) where: Base-Base interactions energy: -908.103 where: short stacking energy: -391.750 Base-Backbone interact. energy: -1.803 local terms energy: -388.320496 where: bonds (distance) C4'-P energy: -66.967 bonds (distance) P-C4' energy: -65.727 flat angles C4'-P-C4' energy: -81.813 flat angles P-C4'-P energy: -58.438 tors. eta vs tors. theta energy: -115.376 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1253.461707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.461707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.281028 (E_RNA) where: Base-Base interactions energy: -883.999 where: short stacking energy: -382.486 Base-Backbone interact. energy: -0.569 local terms energy: -370.713187 where: bonds (distance) C4'-P energy: -67.464 bonds (distance) P-C4' energy: -66.294 flat angles C4'-P-C4' energy: -78.236 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -116.655 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1136.196012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.196012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.638403 (E_RNA) where: Base-Base interactions energy: -808.778 where: short stacking energy: -359.160 Base-Backbone interact. energy: -1.332 local terms energy: -326.527943 where: bonds (distance) C4'-P energy: -63.188 bonds (distance) P-C4' energy: -65.015 flat angles C4'-P-C4' energy: -72.942 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -90.995 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1065.043440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.043440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.645395 (E_RNA) where: Base-Base interactions energy: -732.756 where: short stacking energy: -304.074 Base-Backbone interact. energy: -0.218 local terms energy: -336.671317 where: bonds (distance) C4'-P energy: -67.714 bonds (distance) P-C4' energy: -66.036 flat angles C4'-P-C4' energy: -69.228 flat angles P-C4'-P energy: -47.955 tors. eta vs tors. theta energy: -85.739 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1589.653485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.653485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.048979 (E_RNA) where: Base-Base interactions energy: -1126.188 where: short stacking energy: -470.716 Base-Backbone interact. energy: -0.339 local terms energy: -463.522912 where: bonds (distance) C4'-P energy: -74.566 bonds (distance) P-C4' energy: -87.665 flat angles C4'-P-C4' energy: -100.169 flat angles P-C4'-P energy: -69.050 tors. eta vs tors. theta energy: -132.073 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1549.528659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.528659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.668661 (E_RNA) where: Base-Base interactions energy: -1093.836 where: short stacking energy: -455.960 Base-Backbone interact. energy: -1.860 local terms energy: -455.973006 where: bonds (distance) C4'-P energy: -75.876 bonds (distance) P-C4' energy: -87.632 flat angles C4'-P-C4' energy: -87.368 flat angles P-C4'-P energy: -59.372 tors. eta vs tors. theta energy: -145.724 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1512.443400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.443400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.293261 (E_RNA) where: Base-Base interactions energy: -1066.737 where: short stacking energy: -466.892 Base-Backbone interact. energy: -0.972 local terms energy: -446.584613 where: bonds (distance) C4'-P energy: -73.765 bonds (distance) P-C4' energy: -76.715 flat angles C4'-P-C4' energy: -96.569 flat angles P-C4'-P energy: -58.229 tors. eta vs tors. theta energy: -141.307 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1470.596816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.596816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.428283 (E_RNA) where: Base-Base interactions energy: -1034.615 where: short stacking energy: -459.121 Base-Backbone interact. energy: -3.203 local terms energy: -433.610341 where: bonds (distance) C4'-P energy: -71.712 bonds (distance) P-C4' energy: -79.373 flat angles C4'-P-C4' energy: -93.647 flat angles P-C4'-P energy: -52.638 tors. eta vs tors. theta energy: -136.241 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1433.177075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.177075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.621940 (E_RNA) where: Base-Base interactions energy: -1018.901 where: short stacking energy: -426.297 Base-Backbone interact. energy: -0.402 local terms energy: -415.318669 where: bonds (distance) C4'-P energy: -66.285 bonds (distance) P-C4' energy: -74.475 flat angles C4'-P-C4' energy: -85.834 flat angles P-C4'-P energy: -63.400 tors. eta vs tors. theta energy: -125.324 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1354.342617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.342617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.021655 (E_RNA) where: Base-Base interactions energy: -962.014 where: short stacking energy: -404.029 Base-Backbone interact. energy: 0.808 local terms energy: -393.815369 where: bonds (distance) C4'-P energy: -73.455 bonds (distance) P-C4' energy: -67.933 flat angles C4'-P-C4' energy: -86.209 flat angles P-C4'-P energy: -49.872 tors. eta vs tors. theta energy: -116.346 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1295.505438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.505438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.255978 (E_RNA) where: Base-Base interactions energy: -917.460 where: short stacking energy: -391.807 Base-Backbone interact. energy: -1.146 local terms energy: -377.650103 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -59.789 flat angles C4'-P-C4' energy: -79.264 flat angles P-C4'-P energy: -53.606 tors. eta vs tors. theta energy: -110.512 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1172.591564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.591564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.788875 (E_RNA) where: Base-Base interactions energy: -826.945 where: short stacking energy: -373.233 Base-Backbone interact. energy: -1.495 local terms energy: -345.349498 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -68.260 flat angles C4'-P-C4' energy: -71.578 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -114.966 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1110.750079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.750079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.671402 (E_RNA) where: Base-Base interactions energy: -779.057 where: short stacking energy: -325.317 Base-Backbone interact. energy: -1.360 local terms energy: -331.254690 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -63.864 flat angles C4'-P-C4' energy: -81.677 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -82.750 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1053.824766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.824766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.837163 (E_RNA) where: Base-Base interactions energy: -724.500 where: short stacking energy: -308.358 Base-Backbone interact. energy: -0.746 local terms energy: -333.591756 where: bonds (distance) C4'-P energy: -65.651 bonds (distance) P-C4' energy: -64.265 flat angles C4'-P-C4' energy: -76.983 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -86.703 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1601.327337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.327337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.014541 (E_RNA) where: Base-Base interactions energy: -1138.581 where: short stacking energy: -468.472 Base-Backbone interact. energy: -1.330 local terms energy: -462.103625 where: bonds (distance) C4'-P energy: -83.110 bonds (distance) P-C4' energy: -80.435 flat angles C4'-P-C4' energy: -98.438 flat angles P-C4'-P energy: -70.683 tors. eta vs tors. theta energy: -129.437 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1546.394688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.394688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.167046 (E_RNA) where: Base-Base interactions energy: -1107.400 where: short stacking energy: -480.118 Base-Backbone interact. energy: 1.360 local terms energy: -442.126982 where: bonds (distance) C4'-P energy: -70.013 bonds (distance) P-C4' energy: -82.194 flat angles C4'-P-C4' energy: -90.137 flat angles P-C4'-P energy: -61.212 tors. eta vs tors. theta energy: -138.571 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1546.053344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.053344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.951222 (E_RNA) where: Base-Base interactions energy: -1089.764 where: short stacking energy: -470.368 Base-Backbone interact. energy: -1.113 local terms energy: -456.074103 where: bonds (distance) C4'-P energy: -84.085 bonds (distance) P-C4' energy: -68.057 flat angles C4'-P-C4' energy: -95.828 flat angles P-C4'-P energy: -60.110 tors. eta vs tors. theta energy: -147.994 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1475.196796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.196796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.653332 (E_RNA) where: Base-Base interactions energy: -1043.470 where: short stacking energy: -454.340 Base-Backbone interact. energy: -0.148 local terms energy: -432.035033 where: bonds (distance) C4'-P energy: -67.678 bonds (distance) P-C4' energy: -82.973 flat angles C4'-P-C4' energy: -92.331 flat angles P-C4'-P energy: -50.617 tors. eta vs tors. theta energy: -138.435 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1447.855820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.855820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.351273 (E_RNA) where: Base-Base interactions energy: -1028.391 where: short stacking energy: -444.811 Base-Backbone interact. energy: -2.189 local terms energy: -418.771313 where: bonds (distance) C4'-P energy: -68.528 bonds (distance) P-C4' energy: -70.100 flat angles C4'-P-C4' energy: -91.194 flat angles P-C4'-P energy: -61.176 tors. eta vs tors. theta energy: -127.772 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1319.531883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.531883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.033977 (E_RNA) where: Base-Base interactions energy: -921.342 where: short stacking energy: -397.767 Base-Backbone interact. energy: -0.680 local terms energy: -399.012054 where: bonds (distance) C4'-P energy: -69.522 bonds (distance) P-C4' energy: -69.750 flat angles C4'-P-C4' energy: -79.803 flat angles P-C4'-P energy: -62.702 tors. eta vs tors. theta energy: -117.235 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1344.162093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.162093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.822948 (E_RNA) where: Base-Base interactions energy: -955.530 where: short stacking energy: -399.782 Base-Backbone interact. energy: -1.208 local terms energy: -389.084736 where: bonds (distance) C4'-P energy: -61.454 bonds (distance) P-C4' energy: -82.874 flat angles C4'-P-C4' energy: -86.254 flat angles P-C4'-P energy: -45.559 tors. eta vs tors. theta energy: -112.944 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1250.656657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.656657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.172332 (E_RNA) where: Base-Base interactions energy: -881.300 where: short stacking energy: -373.994 Base-Backbone interact. energy: -0.108 local terms energy: -370.764550 where: bonds (distance) C4'-P energy: -57.429 bonds (distance) P-C4' energy: -58.623 flat angles C4'-P-C4' energy: -83.957 flat angles P-C4'-P energy: -57.780 tors. eta vs tors. theta energy: -112.975 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1128.509740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.509740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.240668 (E_RNA) where: Base-Base interactions energy: -785.153 where: short stacking energy: -317.708 Base-Backbone interact. energy: -2.984 local terms energy: -341.103065 where: bonds (distance) C4'-P energy: -80.278 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -70.669 flat angles P-C4'-P energy: -50.054 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1064.090965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.090965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.644812 (E_RNA) where: Base-Base interactions energy: -753.442 where: short stacking energy: -308.554 Base-Backbone interact. energy: 1.559 local terms energy: -313.761981 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -79.680 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -54.734 tors. eta vs tors. theta energy: -83.633 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1598.885157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.885157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.290778 (E_RNA) where: Base-Base interactions energy: -1155.707 where: short stacking energy: -473.574 Base-Backbone interact. energy: 0.210 local terms energy: -443.793485 where: bonds (distance) C4'-P energy: -74.694 bonds (distance) P-C4' energy: -67.671 flat angles C4'-P-C4' energy: -96.623 flat angles P-C4'-P energy: -69.191 tors. eta vs tors. theta energy: -135.615 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1563.511394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.511394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.830753 (E_RNA) where: Base-Base interactions energy: -1113.278 where: short stacking energy: -487.367 Base-Backbone interact. energy: -0.558 local terms energy: -451.994735 where: bonds (distance) C4'-P energy: -81.587 bonds (distance) P-C4' energy: -66.052 flat angles C4'-P-C4' energy: -95.627 flat angles P-C4'-P energy: -67.384 tors. eta vs tors. theta energy: -141.344 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1541.107282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.107282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.616404 (E_RNA) where: Base-Base interactions energy: -1104.965 where: short stacking energy: -474.614 Base-Backbone interact. energy: -0.473 local terms energy: -437.177924 where: bonds (distance) C4'-P energy: -78.630 bonds (distance) P-C4' energy: -76.628 flat angles C4'-P-C4' energy: -82.100 flat angles P-C4'-P energy: -55.702 tors. eta vs tors. theta energy: -144.118 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1430.214498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.214498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.778978 (E_RNA) where: Base-Base interactions energy: -1015.634 where: short stacking energy: -448.643 Base-Backbone interact. energy: -0.208 local terms energy: -415.936480 where: bonds (distance) C4'-P energy: -73.124 bonds (distance) P-C4' energy: -67.766 flat angles C4'-P-C4' energy: -92.928 flat angles P-C4'-P energy: -50.613 tors. eta vs tors. theta energy: -131.506 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1418.771245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.771245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.061031 (E_RNA) where: Base-Base interactions energy: -979.945 where: short stacking energy: -445.639 Base-Backbone interact. energy: -0.627 local terms energy: -439.489469 where: bonds (distance) C4'-P energy: -71.997 bonds (distance) P-C4' energy: -83.313 flat angles C4'-P-C4' energy: -88.919 flat angles P-C4'-P energy: -59.713 tors. eta vs tors. theta energy: -135.547 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1347.773343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.773343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.825667 (E_RNA) where: Base-Base interactions energy: -948.005 where: short stacking energy: -403.924 Base-Backbone interact. energy: -0.295 local terms energy: -400.526067 where: bonds (distance) C4'-P energy: -70.891 bonds (distance) P-C4' energy: -79.279 flat angles C4'-P-C4' energy: -88.888 flat angles P-C4'-P energy: -48.989 tors. eta vs tors. theta energy: -112.479 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1343.568872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.568872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.344941 (E_RNA) where: Base-Base interactions energy: -963.978 where: short stacking energy: -419.767 Base-Backbone interact. energy: 0.239 local terms energy: -380.605740 where: bonds (distance) C4'-P energy: -75.129 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -80.312 flat angles P-C4'-P energy: -54.035 tors. eta vs tors. theta energy: -115.840 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1236.092675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.092675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.013089 (E_RNA) where: Base-Base interactions energy: -864.358 where: short stacking energy: -369.110 Base-Backbone interact. energy: -1.991 local terms energy: -370.663617 where: bonds (distance) C4'-P energy: -63.724 bonds (distance) P-C4' energy: -63.452 flat angles C4'-P-C4' energy: -85.635 flat angles P-C4'-P energy: -48.378 tors. eta vs tors. theta energy: -109.474 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1132.242115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.242115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.006982 (E_RNA) where: Base-Base interactions energy: -782.088 where: short stacking energy: -330.846 Base-Backbone interact. energy: -0.864 local terms energy: -350.054923 where: bonds (distance) C4'-P energy: -71.398 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -76.864 flat angles P-C4'-P energy: -55.837 tors. eta vs tors. theta energy: -88.324 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1092.417892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.417892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.241755 (E_RNA) where: Base-Base interactions energy: -784.120 where: short stacking energy: -337.727 Base-Backbone interact. energy: -0.995 local terms energy: -308.127716 where: bonds (distance) C4'-P energy: -60.643 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -63.386 flat angles P-C4'-P energy: -49.799 tors. eta vs tors. theta energy: -80.200 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1607.178477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.178477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.540403 (E_RNA) where: Base-Base interactions energy: -1151.269 where: short stacking energy: -480.114 Base-Backbone interact. energy: -1.170 local terms energy: -455.101785 where: bonds (distance) C4'-P energy: -78.222 bonds (distance) P-C4' energy: -89.492 flat angles C4'-P-C4' energy: -87.059 flat angles P-C4'-P energy: -67.990 tors. eta vs tors. theta energy: -132.339 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1574.309218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.309218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.215227 (E_RNA) where: Base-Base interactions energy: -1124.954 where: short stacking energy: -477.055 Base-Backbone interact. energy: -0.681 local terms energy: -450.579640 where: bonds (distance) C4'-P energy: -73.856 bonds (distance) P-C4' energy: -80.288 flat angles C4'-P-C4' energy: -91.434 flat angles P-C4'-P energy: -65.788 tors. eta vs tors. theta energy: -139.213 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1509.447287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.447287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.379818 (E_RNA) where: Base-Base interactions energy: -1063.992 where: short stacking energy: -459.337 Base-Backbone interact. energy: -1.276 local terms energy: -446.112255 where: bonds (distance) C4'-P energy: -73.671 bonds (distance) P-C4' energy: -85.135 flat angles C4'-P-C4' energy: -88.735 flat angles P-C4'-P energy: -58.707 tors. eta vs tors. theta energy: -139.865 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1488.615711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.615711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.904429 (E_RNA) where: Base-Base interactions energy: -1061.985 where: short stacking energy: -456.575 Base-Backbone interact. energy: -1.964 local terms energy: -425.955888 where: bonds (distance) C4'-P energy: -72.931 bonds (distance) P-C4' energy: -82.534 flat angles C4'-P-C4' energy: -81.328 flat angles P-C4'-P energy: -53.836 tors. eta vs tors. theta energy: -135.327 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1385.657176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.657176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.518897 (E_RNA) where: Base-Base interactions energy: -997.578 where: short stacking energy: -426.713 Base-Backbone interact. energy: -1.647 local terms energy: -387.294607 where: bonds (distance) C4'-P energy: -78.092 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -87.459 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -121.208 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1316.603655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.603655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.923964 (E_RNA) where: Base-Base interactions energy: -920.178 where: short stacking energy: -398.382 Base-Backbone interact. energy: -2.311 local terms energy: -395.434703 where: bonds (distance) C4'-P energy: -74.554 bonds (distance) P-C4' energy: -80.768 flat angles C4'-P-C4' energy: -79.091 flat angles P-C4'-P energy: -53.400 tors. eta vs tors. theta energy: -107.622 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1338.316174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.316174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.085191 (E_RNA) where: Base-Base interactions energy: -938.818 where: short stacking energy: -391.553 Base-Backbone interact. energy: -1.210 local terms energy: -400.057524 where: bonds (distance) C4'-P energy: -74.183 bonds (distance) P-C4' energy: -79.982 flat angles C4'-P-C4' energy: -82.388 flat angles P-C4'-P energy: -52.226 tors. eta vs tors. theta energy: -111.279 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1239.586939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.586939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.314514 (E_RNA) where: Base-Base interactions energy: -861.249 where: short stacking energy: -374.035 Base-Backbone interact. energy: -2.887 local terms energy: -376.177911 where: bonds (distance) C4'-P energy: -57.982 bonds (distance) P-C4' energy: -74.675 flat angles C4'-P-C4' energy: -90.511 flat angles P-C4'-P energy: -48.373 tors. eta vs tors. theta energy: -104.636 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1128.729861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.729861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.045357 (E_RNA) where: Base-Base interactions energy: -779.829 where: short stacking energy: -333.627 Base-Backbone interact. energy: -1.176 local terms energy: -350.040542 where: bonds (distance) C4'-P energy: -63.825 bonds (distance) P-C4' energy: -71.505 flat angles C4'-P-C4' energy: -69.875 flat angles P-C4'-P energy: -54.975 tors. eta vs tors. theta energy: -89.860 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1086.893715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.893715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.779493 (E_RNA) where: Base-Base interactions energy: -773.370 where: short stacking energy: -334.207 Base-Backbone interact. energy: -1.157 local terms energy: -313.253224 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -78.661 flat angles P-C4'-P energy: -41.662 tors. eta vs tors. theta energy: -92.829 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1599.885953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.885953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.867042 (E_RNA) where: Base-Base interactions energy: -1140.710 where: short stacking energy: -473.917 Base-Backbone interact. energy: -1.553 local terms energy: -458.604467 where: bonds (distance) C4'-P energy: -85.658 bonds (distance) P-C4' energy: -80.988 flat angles C4'-P-C4' energy: -90.269 flat angles P-C4'-P energy: -71.011 tors. eta vs tors. theta energy: -130.679 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1559.416255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.416255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.256194 (E_RNA) where: Base-Base interactions energy: -1095.558 where: short stacking energy: -471.759 Base-Backbone interact. energy: -0.421 local terms energy: -465.276760 where: bonds (distance) C4'-P energy: -65.559 bonds (distance) P-C4' energy: -85.583 flat angles C4'-P-C4' energy: -98.796 flat angles P-C4'-P energy: -68.955 tors. eta vs tors. theta energy: -146.385 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1534.644900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.644900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.236241 (E_RNA) where: Base-Base interactions energy: -1074.850 where: short stacking energy: -460.827 Base-Backbone interact. energy: -0.098 local terms energy: -460.288546 where: bonds (distance) C4'-P energy: -72.522 bonds (distance) P-C4' energy: -83.650 flat angles C4'-P-C4' energy: -92.796 flat angles P-C4'-P energy: -69.439 tors. eta vs tors. theta energy: -141.883 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1456.809212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.809212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.825564 (E_RNA) where: Base-Base interactions energy: -1042.051 where: short stacking energy: -448.273 Base-Backbone interact. energy: -0.461 local terms energy: -416.313185 where: bonds (distance) C4'-P energy: -62.326 bonds (distance) P-C4' energy: -73.104 flat angles C4'-P-C4' energy: -88.405 flat angles P-C4'-P energy: -58.464 tors. eta vs tors. theta energy: -134.014 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1393.524767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.524767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.084355 (E_RNA) where: Base-Base interactions energy: -985.366 where: short stacking energy: -423.704 Base-Backbone interact. energy: -1.375 local terms energy: -409.343565 where: bonds (distance) C4'-P energy: -71.909 bonds (distance) P-C4' energy: -62.845 flat angles C4'-P-C4' energy: -84.358 flat angles P-C4'-P energy: -62.258 tors. eta vs tors. theta energy: -127.973 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1359.519614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.519614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.748823 (E_RNA) where: Base-Base interactions energy: -957.971 where: short stacking energy: -422.422 Base-Backbone interact. energy: -0.929 local terms energy: -401.848442 where: bonds (distance) C4'-P energy: -64.366 bonds (distance) P-C4' energy: -81.863 flat angles C4'-P-C4' energy: -81.629 flat angles P-C4'-P energy: -53.747 tors. eta vs tors. theta energy: -120.243 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1295.526525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.526525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.332284 (E_RNA) where: Base-Base interactions energy: -932.947 where: short stacking energy: -398.149 Base-Backbone interact. energy: 1.424 local terms energy: -366.809286 where: bonds (distance) C4'-P energy: -72.770 bonds (distance) P-C4' energy: -77.432 flat angles C4'-P-C4' energy: -70.463 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -100.358 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1254.853247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.853247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.140207 (E_RNA) where: Base-Base interactions energy: -899.494 where: short stacking energy: -390.881 Base-Backbone interact. energy: -2.243 local terms energy: -354.403358 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -68.599 flat angles C4'-P-C4' energy: -80.800 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -107.458 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1136.527132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.527132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.620832 (E_RNA) where: Base-Base interactions energy: -781.175 where: short stacking energy: -334.243 Base-Backbone interact. energy: -1.241 local terms energy: -355.205036 where: bonds (distance) C4'-P energy: -72.131 bonds (distance) P-C4' energy: -74.161 flat angles C4'-P-C4' energy: -78.340 flat angles P-C4'-P energy: -43.988 tors. eta vs tors. theta energy: -86.584 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1119.188966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.188966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.844502 (E_RNA) where: Base-Base interactions energy: -777.700 where: short stacking energy: -326.250 Base-Backbone interact. energy: -0.671 local terms energy: -342.473067 where: bonds (distance) C4'-P energy: -59.482 bonds (distance) P-C4' energy: -79.497 flat angles C4'-P-C4' energy: -72.659 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -85.965 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1589.159859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.159859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.364624 (E_RNA) where: Base-Base interactions energy: -1121.662 where: short stacking energy: -485.958 Base-Backbone interact. energy: -0.260 local terms energy: -468.442940 where: bonds (distance) C4'-P energy: -77.863 bonds (distance) P-C4' energy: -86.810 flat angles C4'-P-C4' energy: -95.807 flat angles P-C4'-P energy: -64.640 tors. eta vs tors. theta energy: -143.322 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1538.644984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.644984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.539955 (E_RNA) where: Base-Base interactions energy: -1107.485 where: short stacking energy: -450.132 Base-Backbone interact. energy: -3.291 local terms energy: -428.763244 where: bonds (distance) C4'-P energy: -77.503 bonds (distance) P-C4' energy: -82.722 flat angles C4'-P-C4' energy: -85.089 flat angles P-C4'-P energy: -58.979 tors. eta vs tors. theta energy: -124.470 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1557.416960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.416960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.777086 (E_RNA) where: Base-Base interactions energy: -1099.337 where: short stacking energy: -485.413 Base-Backbone interact. energy: -0.148 local terms energy: -459.292094 where: bonds (distance) C4'-P energy: -70.435 bonds (distance) P-C4' energy: -84.075 flat angles C4'-P-C4' energy: -95.661 flat angles P-C4'-P energy: -66.043 tors. eta vs tors. theta energy: -143.078 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1485.833538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.833538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.771723 (E_RNA) where: Base-Base interactions energy: -1066.164 where: short stacking energy: -468.363 Base-Backbone interact. energy: -1.215 local terms energy: -419.392147 where: bonds (distance) C4'-P energy: -64.145 bonds (distance) P-C4' energy: -64.480 flat angles C4'-P-C4' energy: -87.969 flat angles P-C4'-P energy: -65.410 tors. eta vs tors. theta energy: -137.388 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1429.244267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.244267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.873947 (E_RNA) where: Base-Base interactions energy: -989.273 where: short stacking energy: -429.292 Base-Backbone interact. energy: -1.012 local terms energy: -440.588973 where: bonds (distance) C4'-P energy: -79.467 bonds (distance) P-C4' energy: -80.150 flat angles C4'-P-C4' energy: -90.272 flat angles P-C4'-P energy: -56.489 tors. eta vs tors. theta energy: -134.212 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1357.035737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.035737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.795287 (E_RNA) where: Base-Base interactions energy: -954.645 where: short stacking energy: -405.884 Base-Backbone interact. energy: -0.394 local terms energy: -402.755855 where: bonds (distance) C4'-P energy: -62.091 bonds (distance) P-C4' energy: -81.539 flat angles C4'-P-C4' energy: -94.077 flat angles P-C4'-P energy: -51.880 tors. eta vs tors. theta energy: -113.169 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1268.409168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.409168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.656346 (E_RNA) where: Base-Base interactions energy: -895.436 where: short stacking energy: -375.807 Base-Backbone interact. energy: -0.389 local terms energy: -372.830602 where: bonds (distance) C4'-P energy: -65.120 bonds (distance) P-C4' energy: -74.532 flat angles C4'-P-C4' energy: -80.989 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -103.602 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1226.333400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.333400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.908328 (E_RNA) where: Base-Base interactions energy: -847.756 where: short stacking energy: -351.424 Base-Backbone interact. energy: -1.645 local terms energy: -378.508196 where: bonds (distance) C4'-P energy: -61.866 bonds (distance) P-C4' energy: -74.988 flat angles C4'-P-C4' energy: -80.722 flat angles P-C4'-P energy: -51.452 tors. eta vs tors. theta energy: -109.480 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1147.808205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.808205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.860086 (E_RNA) where: Base-Base interactions energy: -789.561 where: short stacking energy: -348.593 Base-Backbone interact. energy: -2.055 local terms energy: -357.244201 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -67.471 flat angles C4'-P-C4' energy: -81.998 flat angles P-C4'-P energy: -56.225 tors. eta vs tors. theta energy: -94.737 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1125.991957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.991957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.897472 (E_RNA) where: Base-Base interactions energy: -791.845 where: short stacking energy: -363.914 Base-Backbone interact. energy: -0.514 local terms energy: -335.538171 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -77.822 flat angles P-C4'-P energy: -50.179 tors. eta vs tors. theta energy: -96.512 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1598.957772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.957772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.861922 (E_RNA) where: Base-Base interactions energy: -1139.417 where: short stacking energy: -499.431 Base-Backbone interact. energy: -0.298 local terms energy: -460.146706 where: bonds (distance) C4'-P energy: -73.641 bonds (distance) P-C4' energy: -73.133 flat angles C4'-P-C4' energy: -91.378 flat angles P-C4'-P energy: -70.755 tors. eta vs tors. theta energy: -151.240 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1586.267371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.267371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.193979 (E_RNA) where: Base-Base interactions energy: -1133.826 where: short stacking energy: -466.632 Base-Backbone interact. energy: -1.610 local terms energy: -451.758570 where: bonds (distance) C4'-P energy: -80.856 bonds (distance) P-C4' energy: -77.801 flat angles C4'-P-C4' energy: -90.509 flat angles P-C4'-P energy: -67.361 tors. eta vs tors. theta energy: -135.232 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1536.828446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.828446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.056786 (E_RNA) where: Base-Base interactions energy: -1076.444 where: short stacking energy: -468.184 Base-Backbone interact. energy: -1.203 local terms energy: -460.409911 where: bonds (distance) C4'-P energy: -81.432 bonds (distance) P-C4' energy: -93.965 flat angles C4'-P-C4' energy: -88.610 flat angles P-C4'-P energy: -53.348 tors. eta vs tors. theta energy: -143.055 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1468.551047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.551047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.387067 (E_RNA) where: Base-Base interactions energy: -1042.782 where: short stacking energy: -454.040 Base-Backbone interact. energy: -1.723 local terms energy: -425.882349 where: bonds (distance) C4'-P energy: -76.166 bonds (distance) P-C4' energy: -68.492 flat angles C4'-P-C4' energy: -86.373 flat angles P-C4'-P energy: -60.969 tors. eta vs tors. theta energy: -133.883 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1430.515715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.515715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.435100 (E_RNA) where: Base-Base interactions energy: -1003.415 where: short stacking energy: -427.902 Base-Backbone interact. energy: -0.127 local terms energy: -428.893690 where: bonds (distance) C4'-P energy: -67.048 bonds (distance) P-C4' energy: -79.319 flat angles C4'-P-C4' energy: -85.056 flat angles P-C4'-P energy: -61.895 tors. eta vs tors. theta energy: -135.575 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1329.727652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.727652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.794066 (E_RNA) where: Base-Base interactions energy: -938.032 where: short stacking energy: -402.913 Base-Backbone interact. energy: 0.137 local terms energy: -394.898764 where: bonds (distance) C4'-P energy: -64.339 bonds (distance) P-C4' energy: -59.044 flat angles C4'-P-C4' energy: -84.857 flat angles P-C4'-P energy: -66.350 tors. eta vs tors. theta energy: -120.309 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1264.761824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.761824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.619298 (E_RNA) where: Base-Base interactions energy: -910.464 where: short stacking energy: -392.029 Base-Backbone interact. energy: -1.187 local terms energy: -353.968557 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -68.271 flat angles C4'-P-C4' energy: -76.074 flat angles P-C4'-P energy: -56.157 tors. eta vs tors. theta energy: -96.176 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1226.946757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.946757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.213472 (E_RNA) where: Base-Base interactions energy: -849.935 where: short stacking energy: -349.442 Base-Backbone interact. energy: -1.644 local terms energy: -376.634910 where: bonds (distance) C4'-P energy: -78.914 bonds (distance) P-C4' energy: -71.606 flat angles C4'-P-C4' energy: -76.344 flat angles P-C4'-P energy: -50.268 tors. eta vs tors. theta energy: -99.504 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1114.962189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.962189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.522365 (E_RNA) where: Base-Base interactions energy: -808.219 where: short stacking energy: -351.275 Base-Backbone interact. energy: 1.078 local terms energy: -308.381507 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -91.264 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1071.975974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.975974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.383496 (E_RNA) where: Base-Base interactions energy: -751.496 where: short stacking energy: -299.109 Base-Backbone interact. energy: -1.336 local terms energy: -320.551347 where: bonds (distance) C4'-P energy: -66.907 bonds (distance) P-C4' energy: -70.178 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -68.465 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1627.736168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.736168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.774979 (E_RNA) where: Base-Base interactions energy: -1157.930 where: short stacking energy: -512.303 Base-Backbone interact. energy: -0.320 local terms energy: -471.524758 where: bonds (distance) C4'-P energy: -76.543 bonds (distance) P-C4' energy: -75.939 flat angles C4'-P-C4' energy: -95.792 flat angles P-C4'-P energy: -73.046 tors. eta vs tors. theta energy: -150.205 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1579.784914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.784914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.709061 (E_RNA) where: Base-Base interactions energy: -1127.957 where: short stacking energy: -472.097 Base-Backbone interact. energy: -1.679 local terms energy: -451.073261 where: bonds (distance) C4'-P energy: -75.448 bonds (distance) P-C4' energy: -78.225 flat angles C4'-P-C4' energy: -91.069 flat angles P-C4'-P energy: -68.583 tors. eta vs tors. theta energy: -137.748 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1554.475901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.475901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.027906 (E_RNA) where: Base-Base interactions energy: -1098.580 where: short stacking energy: -496.094 Base-Backbone interact. energy: -0.943 local terms energy: -455.505131 where: bonds (distance) C4'-P energy: -75.916 bonds (distance) P-C4' energy: -77.509 flat angles C4'-P-C4' energy: -94.825 flat angles P-C4'-P energy: -61.432 tors. eta vs tors. theta energy: -145.823 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1451.726685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.726685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.225160 (E_RNA) where: Base-Base interactions energy: -1030.020 where: short stacking energy: -445.862 Base-Backbone interact. energy: -1.065 local terms energy: -423.140991 where: bonds (distance) C4'-P energy: -61.805 bonds (distance) P-C4' energy: -71.843 flat angles C4'-P-C4' energy: -88.976 flat angles P-C4'-P energy: -66.793 tors. eta vs tors. theta energy: -133.724 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1417.723664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.723664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.919219 (E_RNA) where: Base-Base interactions energy: -1004.154 where: short stacking energy: -442.577 Base-Backbone interact. energy: 0.303 local terms energy: -416.068064 where: bonds (distance) C4'-P energy: -66.293 bonds (distance) P-C4' energy: -85.490 flat angles C4'-P-C4' energy: -77.316 flat angles P-C4'-P energy: -51.183 tors. eta vs tors. theta energy: -135.786 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1347.512010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.512010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.370160 (E_RNA) where: Base-Base interactions energy: -951.820 where: short stacking energy: -400.233 Base-Backbone interact. energy: -1.815 local terms energy: -394.734920 where: bonds (distance) C4'-P energy: -75.590 bonds (distance) P-C4' energy: -68.343 flat angles C4'-P-C4' energy: -81.833 flat angles P-C4'-P energy: -54.466 tors. eta vs tors. theta energy: -114.503 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1305.223632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.223632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.930113 (E_RNA) where: Base-Base interactions energy: -929.707 where: short stacking energy: -401.311 Base-Backbone interact. energy: -0.501 local terms energy: -376.722027 where: bonds (distance) C4'-P energy: -74.378 bonds (distance) P-C4' energy: -68.121 flat angles C4'-P-C4' energy: -78.537 flat angles P-C4'-P energy: -46.210 tors. eta vs tors. theta energy: -109.476 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. 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: -1210.988689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.988689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.046649 (E_RNA) where: Base-Base interactions energy: -852.561 where: short stacking energy: -379.251 Base-Backbone interact. energy: -2.487 local terms energy: -356.999065 where: bonds (distance) C4'-P energy: -65.229 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -73.324 flat angles P-C4'-P energy: -54.450 tors. eta vs tors. theta energy: -104.991 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1123.758322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.758322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.780297 (E_RNA) where: Base-Base interactions energy: -805.732 where: short stacking energy: -333.557 Base-Backbone interact. energy: -3.921 local terms energy: -315.127115 where: bonds (distance) C4'-P energy: -56.097 bonds (distance) P-C4' energy: -61.446 flat angles C4'-P-C4' energy: -73.934 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -83.224 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1106.745438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.745438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.393589 (E_RNA) where: Base-Base interactions energy: -783.259 where: short stacking energy: -326.398 Base-Backbone interact. energy: 0.762 local terms energy: -325.896048 where: bonds (distance) C4'-P energy: -56.900 bonds (distance) P-C4' energy: -61.398 flat angles C4'-P-C4' energy: -74.255 flat angles P-C4'-P energy: -43.144 tors. eta vs tors. theta energy: -90.199 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1607.941881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.941881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.745799 (E_RNA) where: Base-Base interactions energy: -1144.283 where: short stacking energy: -495.623 Base-Backbone interact. energy: -0.693 local terms energy: -464.769852 where: bonds (distance) C4'-P energy: -83.695 bonds (distance) P-C4' energy: -69.861 flat angles C4'-P-C4' energy: -95.892 flat angles P-C4'-P energy: -64.617 tors. eta vs tors. theta energy: -150.705 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1555.340492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.340492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.877229 (E_RNA) where: Base-Base interactions energy: -1117.261 where: short stacking energy: -476.937 Base-Backbone interact. energy: -2.341 local terms energy: -436.274933 where: bonds (distance) C4'-P energy: -72.047 bonds (distance) P-C4' energy: -76.160 flat angles C4'-P-C4' energy: -94.846 flat angles P-C4'-P energy: -62.060 tors. eta vs tors. theta energy: -131.161 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1582.690196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.690196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.665245 (E_RNA) where: Base-Base interactions energy: -1107.553 where: short stacking energy: -491.490 Base-Backbone interact. energy: -0.099 local terms energy: -476.013816 where: bonds (distance) C4'-P energy: -76.193 bonds (distance) P-C4' energy: -85.186 flat angles C4'-P-C4' energy: -99.425 flat angles P-C4'-P energy: -65.472 tors. eta vs tors. theta energy: -149.738 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1483.720399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.720399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.580299 (E_RNA) where: Base-Base interactions energy: -1057.067 where: short stacking energy: -452.437 Base-Backbone interact. energy: -0.724 local terms energy: -427.789715 where: bonds (distance) C4'-P energy: -71.405 bonds (distance) P-C4' energy: -71.575 flat angles C4'-P-C4' energy: -80.534 flat angles P-C4'-P energy: -63.086 tors. eta vs tors. theta energy: -141.190 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1403.649530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.649530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.086782 (E_RNA) where: Base-Base interactions energy: -997.467 where: short stacking energy: -421.832 Base-Backbone interact. energy: -0.658 local terms energy: -405.961901 where: bonds (distance) C4'-P energy: -68.321 bonds (distance) P-C4' energy: -75.199 flat angles C4'-P-C4' energy: -83.460 flat angles P-C4'-P energy: -56.551 tors. eta vs tors. theta energy: -122.430 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1347.720772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.720772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.639562 (E_RNA) where: Base-Base interactions energy: -943.536 where: short stacking energy: -398.687 Base-Backbone interact. energy: 1.489 local terms energy: -407.593264 where: bonds (distance) C4'-P energy: -71.505 bonds (distance) P-C4' energy: -74.327 flat angles C4'-P-C4' energy: -88.900 flat angles P-C4'-P energy: -57.062 tors. eta vs tors. theta energy: -115.800 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1341.072607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.072607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.139498 (E_RNA) where: Base-Base interactions energy: -940.814 where: short stacking energy: -416.997 Base-Backbone interact. energy: -0.444 local terms energy: -400.881538 where: bonds (distance) C4'-P energy: -61.067 bonds (distance) P-C4' energy: -65.968 flat angles C4'-P-C4' energy: -82.167 flat angles P-C4'-P energy: -63.888 tors. eta vs tors. theta energy: -127.792 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1253.401773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.401773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.434113 (E_RNA) where: Base-Base interactions energy: -872.108 where: short stacking energy: -391.977 Base-Backbone interact. energy: -3.032 local terms energy: -379.294391 where: bonds (distance) C4'-P energy: -70.780 bonds (distance) P-C4' energy: -62.353 flat angles C4'-P-C4' energy: -81.575 flat angles P-C4'-P energy: -55.493 tors. eta vs tors. theta energy: -109.094 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1150.651956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.651956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.627591 (E_RNA) where: Base-Base interactions energy: -808.648 where: short stacking energy: -355.580 Base-Backbone interact. energy: 1.453 local terms energy: -344.432969 where: bonds (distance) C4'-P energy: -58.329 bonds (distance) P-C4' energy: -75.555 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -57.632 tors. eta vs tors. theta energy: -91.621 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1069.551288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.551288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.359846 (E_RNA) where: Base-Base interactions energy: -756.330 where: short stacking energy: -327.746 Base-Backbone interact. energy: -2.580 local terms energy: -311.449320 where: bonds (distance) C4'-P energy: -61.950 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -81.608 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -75.419 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1600.412178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.412178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.137319 (E_RNA) where: Base-Base interactions energy: -1135.208 where: short stacking energy: -503.224 Base-Backbone interact. energy: -0.523 local terms energy: -465.405824 where: bonds (distance) C4'-P energy: -81.146 bonds (distance) P-C4' energy: -82.879 flat angles C4'-P-C4' energy: -101.854 flat angles P-C4'-P energy: -54.814 tors. eta vs tors. theta energy: -144.713 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1556.453611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.453611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.698446 (E_RNA) where: Base-Base interactions energy: -1119.300 where: short stacking energy: -471.237 Base-Backbone interact. energy: 4.804 local terms energy: -442.202282 where: bonds (distance) C4'-P energy: -80.574 bonds (distance) P-C4' energy: -79.636 flat angles C4'-P-C4' energy: -91.761 flat angles P-C4'-P energy: -60.464 tors. eta vs tors. theta energy: -129.768 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1537.996936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.996936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.528791 (E_RNA) where: Base-Base interactions energy: -1096.329 where: short stacking energy: -489.749 Base-Backbone interact. energy: -0.332 local terms energy: -442.867903 where: bonds (distance) C4'-P energy: -75.930 bonds (distance) P-C4' energy: -78.816 flat angles C4'-P-C4' energy: -85.043 flat angles P-C4'-P energy: -59.483 tors. eta vs tors. theta energy: -143.596 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1487.501978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.501978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.906461 (E_RNA) where: Base-Base interactions energy: -1042.210 where: short stacking energy: -455.818 Base-Backbone interact. energy: -2.477 local terms energy: -444.219280 where: bonds (distance) C4'-P energy: -80.925 bonds (distance) P-C4' energy: -72.551 flat angles C4'-P-C4' energy: -91.680 flat angles P-C4'-P energy: -57.727 tors. eta vs tors. theta energy: -141.337 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1428.582415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.582415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.975944 (E_RNA) where: Base-Base interactions energy: -1014.835 where: short stacking energy: -434.145 Base-Backbone interact. energy: -1.996 local terms energy: -413.145278 where: bonds (distance) C4'-P energy: -66.958 bonds (distance) P-C4' energy: -71.245 flat angles C4'-P-C4' energy: -90.576 flat angles P-C4'-P energy: -59.583 tors. eta vs tors. theta energy: -124.783 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1337.689477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.689477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.847207 (E_RNA) where: Base-Base interactions energy: -957.218 where: short stacking energy: -403.455 Base-Backbone interact. energy: -1.450 local terms energy: -380.178510 where: bonds (distance) C4'-P energy: -68.238 bonds (distance) P-C4' energy: -68.672 flat angles C4'-P-C4' energy: -82.845 flat angles P-C4'-P energy: -51.870 tors. eta vs tors. theta energy: -108.553 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1326.584965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.584965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.803842 (E_RNA) where: Base-Base interactions energy: -946.817 where: short stacking energy: -401.276 Base-Backbone interact. energy: -1.166 local terms energy: -379.821086 where: bonds (distance) C4'-P energy: -68.539 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -89.536 flat angles P-C4'-P energy: -49.918 tors. eta vs tors. theta energy: -111.843 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1197.754816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.754816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.162757 (E_RNA) where: Base-Base interactions energy: -839.483 where: short stacking energy: -355.309 Base-Backbone interact. energy: 0.167 local terms energy: -359.846817 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -60.973 flat angles C4'-P-C4' energy: -76.432 flat angles P-C4'-P energy: -57.333 tors. eta vs tors. theta energy: -100.975 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1111.437897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.437897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.675575 (E_RNA) where: Base-Base interactions energy: -771.650 where: short stacking energy: -328.348 Base-Backbone interact. energy: -1.318 local terms energy: -340.707523 where: bonds (distance) C4'-P energy: -74.775 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -77.955 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -88.736 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1086.043348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.043348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.177782 (E_RNA) where: Base-Base interactions energy: -773.552 where: short stacking energy: -316.775 Base-Backbone interact. energy: -0.516 local terms energy: -313.109995 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -79.737 flat angles P-C4'-P energy: -45.402 tors. eta vs tors. theta energy: -83.797 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1589.347565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.347565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.755983 (E_RNA) where: Base-Base interactions energy: -1126.999 where: short stacking energy: -482.101 Base-Backbone interact. energy: -0.402 local terms energy: -462.355601 where: bonds (distance) C4'-P energy: -72.396 bonds (distance) P-C4' energy: -80.524 flat angles C4'-P-C4' energy: -102.079 flat angles P-C4'-P energy: -59.350 tors. eta vs tors. theta energy: -148.006 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1588.161072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.161072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.001540 (E_RNA) where: Base-Base interactions energy: -1116.215 where: short stacking energy: -489.322 Base-Backbone interact. energy: -0.795 local terms energy: -471.991076 where: bonds (distance) C4'-P energy: -80.961 bonds (distance) P-C4' energy: -89.973 flat angles C4'-P-C4' energy: -97.918 flat angles P-C4'-P energy: -59.555 tors. eta vs tors. theta energy: -143.586 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1508.236822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.236822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.879634 (E_RNA) where: Base-Base interactions energy: -1074.338 where: short stacking energy: -451.897 Base-Backbone interact. energy: -0.291 local terms energy: -434.250251 where: bonds (distance) C4'-P energy: -69.855 bonds (distance) P-C4' energy: -84.599 flat angles C4'-P-C4' energy: -94.582 flat angles P-C4'-P energy: -58.375 tors. eta vs tors. theta energy: -126.839 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1481.494389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.494389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.668300 (E_RNA) where: Base-Base interactions energy: -1058.121 where: short stacking energy: -446.365 Base-Backbone interact. energy: -1.198 local terms energy: -424.348805 where: bonds (distance) C4'-P energy: -71.179 bonds (distance) P-C4' energy: -68.446 flat angles C4'-P-C4' energy: -91.820 flat angles P-C4'-P energy: -63.184 tors. eta vs tors. theta energy: -129.720 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1398.060610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.060610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.629033 (E_RNA) where: Base-Base interactions energy: -1022.701 where: short stacking energy: -432.846 Base-Backbone interact. energy: -0.881 local terms energy: -376.046982 where: bonds (distance) C4'-P energy: -61.662 bonds (distance) P-C4' energy: -63.346 flat angles C4'-P-C4' energy: -78.669 flat angles P-C4'-P energy: -49.205 tors. eta vs tors. theta energy: -123.164 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1400.581138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.581138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.234859 (E_RNA) where: Base-Base interactions energy: -996.720 where: short stacking energy: -437.224 Base-Backbone interact. energy: -0.664 local terms energy: -404.850898 where: bonds (distance) C4'-P energy: -69.659 bonds (distance) P-C4' energy: -73.141 flat angles C4'-P-C4' energy: -83.815 flat angles P-C4'-P energy: -50.476 tors. eta vs tors. theta energy: -127.760 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1334.557488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.557488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.224985 (E_RNA) where: Base-Base interactions energy: -945.068 where: short stacking energy: -402.989 Base-Backbone interact. energy: 1.946 local terms energy: -394.102506 where: bonds (distance) C4'-P energy: -73.679 bonds (distance) P-C4' energy: -73.821 flat angles C4'-P-C4' energy: -73.249 flat angles P-C4'-P energy: -51.262 tors. eta vs tors. theta energy: -122.091 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. 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: -1220.875706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.875706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.739844 (E_RNA) where: Base-Base interactions energy: -858.489 where: short stacking energy: -360.895 Base-Backbone interact. energy: -1.678 local terms energy: -361.572793 where: bonds (distance) C4'-P energy: -72.507 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -83.041 flat angles P-C4'-P energy: -52.798 tors. eta vs tors. theta energy: -96.962 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1118.597876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.597876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.701850 (E_RNA) where: Base-Base interactions energy: -780.322 where: short stacking energy: -319.284 Base-Backbone interact. energy: -2.679 local terms energy: -337.700822 where: bonds (distance) C4'-P energy: -68.962 bonds (distance) P-C4' energy: -77.233 flat angles C4'-P-C4' energy: -68.217 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -80.621 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1096.303177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.303177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.346868 (E_RNA) where: Base-Base interactions energy: -785.596 where: short stacking energy: -342.341 Base-Backbone interact. energy: -0.471 local terms energy: -311.279584 where: bonds (distance) C4'-P energy: -71.113 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -66.663 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -75.879 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1631.322581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.322581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.944213 (E_RNA) where: Base-Base interactions energy: -1149.115 where: short stacking energy: -516.510 Base-Backbone interact. energy: -1.133 local terms energy: -482.696200 where: bonds (distance) C4'-P energy: -81.429 bonds (distance) P-C4' energy: -82.804 flat angles C4'-P-C4' energy: -97.581 flat angles P-C4'-P energy: -69.330 tors. eta vs tors. theta energy: -151.552 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1578.584637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.584637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.162374 (E_RNA) where: Base-Base interactions energy: -1119.983 where: short stacking energy: -495.737 Base-Backbone interact. energy: -0.608 local terms energy: -459.571286 where: bonds (distance) C4'-P energy: -71.049 bonds (distance) P-C4' energy: -78.988 flat angles C4'-P-C4' energy: -97.731 flat angles P-C4'-P energy: -66.209 tors. eta vs tors. theta energy: -145.593 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1525.828512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.828512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.538570 (E_RNA) where: Base-Base interactions energy: -1087.811 where: short stacking energy: -459.786 Base-Backbone interact. energy: 1.249 local terms energy: -439.976069 where: bonds (distance) C4'-P energy: -79.844 bonds (distance) P-C4' energy: -71.848 flat angles C4'-P-C4' energy: -92.984 flat angles P-C4'-P energy: -59.883 tors. eta vs tors. theta energy: -135.418 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1496.115549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.115549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.583209 (E_RNA) where: Base-Base interactions energy: -1067.654 where: short stacking energy: -458.727 Base-Backbone interact. energy: -0.044 local terms energy: -429.884965 where: bonds (distance) C4'-P energy: -70.301 bonds (distance) P-C4' energy: -72.058 flat angles C4'-P-C4' energy: -89.896 flat angles P-C4'-P energy: -65.189 tors. eta vs tors. theta energy: -132.440 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1386.495580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.495580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.596881 (E_RNA) where: Base-Base interactions energy: -962.010 where: short stacking energy: -404.636 Base-Backbone interact. energy: -0.429 local terms energy: -425.158338 where: bonds (distance) C4'-P energy: -74.815 bonds (distance) P-C4' energy: -77.795 flat angles C4'-P-C4' energy: -90.483 flat angles P-C4'-P energy: -63.748 tors. eta vs tors. theta energy: -118.317 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1355.988392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.988392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.510477 (E_RNA) where: Base-Base interactions energy: -932.161 where: short stacking energy: -404.856 Base-Backbone interact. energy: -1.560 local terms energy: -422.789925 where: bonds (distance) C4'-P energy: -85.412 bonds (distance) P-C4' energy: -75.624 flat angles C4'-P-C4' energy: -90.688 flat angles P-C4'-P energy: -48.847 tors. eta vs tors. theta energy: -122.220 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1309.844409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.844409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.909912 (E_RNA) where: Base-Base interactions energy: -937.791 where: short stacking energy: -405.812 Base-Backbone interact. energy: -0.576 local terms energy: -372.542340 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -67.150 flat angles C4'-P-C4' energy: -76.471 flat angles P-C4'-P energy: -62.237 tors. eta vs tors. theta energy: -112.606 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1180.331954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.331954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.103101 (E_RNA) where: Base-Base interactions energy: -835.011 where: short stacking energy: -354.987 Base-Backbone interact. energy: -0.510 local terms energy: -345.581991 where: bonds (distance) C4'-P energy: -69.202 bonds (distance) P-C4' energy: -72.523 flat angles C4'-P-C4' energy: -73.392 flat angles P-C4'-P energy: -44.910 tors. eta vs tors. theta energy: -85.555 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1136.984484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.984484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.086651 (E_RNA) where: Base-Base interactions energy: -786.932 where: short stacking energy: -342.634 Base-Backbone interact. energy: -0.979 local terms energy: -350.175131 where: bonds (distance) C4'-P energy: -63.041 bonds (distance) P-C4' energy: -73.653 flat angles C4'-P-C4' energy: -82.542 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -87.125 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1103.382811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.382811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.774213 (E_RNA) where: Base-Base interactions energy: -787.422 where: short stacking energy: -341.405 Base-Backbone interact. energy: 1.003 local terms energy: -319.355219 where: bonds (distance) C4'-P energy: -65.670 bonds (distance) P-C4' energy: -55.522 flat angles C4'-P-C4' energy: -72.448 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -86.420 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1616.478943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.478943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.379523 (E_RNA) where: Base-Base interactions energy: -1146.661 where: short stacking energy: -506.341 Base-Backbone interact. energy: -1.005 local terms energy: -469.713749 where: bonds (distance) C4'-P energy: -76.767 bonds (distance) P-C4' energy: -81.783 flat angles C4'-P-C4' energy: -97.493 flat angles P-C4'-P energy: -65.515 tors. eta vs tors. theta energy: -148.155 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1589.525187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.525187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.503986 (E_RNA) where: Base-Base interactions energy: -1114.174 where: short stacking energy: -491.741 Base-Backbone interact. energy: -1.021 local terms energy: -475.308869 where: bonds (distance) C4'-P energy: -77.578 bonds (distance) P-C4' energy: -88.678 flat angles C4'-P-C4' energy: -92.026 flat angles P-C4'-P energy: -68.226 tors. eta vs tors. theta energy: -148.800 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1532.638419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.638419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.586860 (E_RNA) where: Base-Base interactions energy: -1096.273 where: short stacking energy: -456.645 Base-Backbone interact. energy: -2.030 local terms energy: -435.283535 where: bonds (distance) C4'-P energy: -70.662 bonds (distance) P-C4' energy: -80.926 flat angles C4'-P-C4' energy: -93.779 flat angles P-C4'-P energy: -55.620 tors. eta vs tors. theta energy: -134.298 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1505.890270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.890270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.304889 (E_RNA) where: Base-Base interactions energy: -1058.166 where: short stacking energy: -460.979 Base-Backbone interact. energy: -0.382 local terms energy: -448.757085 where: bonds (distance) C4'-P energy: -80.141 bonds (distance) P-C4' energy: -82.600 flat angles C4'-P-C4' energy: -95.984 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -136.946 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1395.683959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.683959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.354983 (E_RNA) where: Base-Base interactions energy: -997.801 where: short stacking energy: -441.068 Base-Backbone interact. energy: -0.644 local terms energy: -397.910462 where: bonds (distance) C4'-P energy: -73.204 bonds (distance) P-C4' energy: -62.784 flat angles C4'-P-C4' energy: -88.214 flat angles P-C4'-P energy: -53.667 tors. eta vs tors. theta energy: -120.041 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1374.100586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.100586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.266945 (E_RNA) where: Base-Base interactions energy: -976.890 where: short stacking energy: -400.368 Base-Backbone interact. energy: -0.361 local terms energy: -398.016196 where: bonds (distance) C4'-P energy: -68.985 bonds (distance) P-C4' energy: -74.110 flat angles C4'-P-C4' energy: -76.343 flat angles P-C4'-P energy: -57.293 tors. eta vs tors. theta energy: -121.285 Dist. restrs. and SS energy: 1.166 (S_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: 63 Temperature: 1.200000 Total energy: -1310.105413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.105413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.372864 (E_RNA) where: Base-Base interactions energy: -912.146 where: short stacking energy: -395.930 Base-Backbone interact. energy: -0.155 local terms energy: -400.072457 where: bonds (distance) C4'-P energy: -77.624 bonds (distance) P-C4' energy: -67.398 flat angles C4'-P-C4' energy: -80.498 flat angles P-C4'-P energy: -52.232 tors. eta vs tors. theta energy: -122.320 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1190.115897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.115897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.062792 (E_RNA) where: Base-Base interactions energy: -840.026 where: short stacking energy: -379.482 Base-Backbone interact. energy: 3.585 local terms energy: -355.621739 where: bonds (distance) C4'-P energy: -67.316 bonds (distance) P-C4' energy: -66.364 flat angles C4'-P-C4' energy: -72.717 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -106.156 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1164.576649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.576649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.903042 (E_RNA) where: Base-Base interactions energy: -828.432 where: short stacking energy: -371.467 Base-Backbone interact. energy: -0.868 local terms energy: -336.603193 where: bonds (distance) C4'-P energy: -63.623 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -73.197 flat angles P-C4'-P energy: -49.206 tors. eta vs tors. theta energy: -102.033 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1068.455794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.455794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.956272 (E_RNA) where: Base-Base interactions energy: -729.509 where: short stacking energy: -299.550 Base-Backbone interact. energy: -0.889 local terms energy: -339.558355 where: bonds (distance) C4'-P energy: -66.451 bonds (distance) P-C4' energy: -70.167 flat angles C4'-P-C4' energy: -77.855 flat angles P-C4'-P energy: -50.722 tors. eta vs tors. theta energy: -74.363 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1599.366979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.366979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.906880 (E_RNA) where: Base-Base interactions energy: -1132.272 where: short stacking energy: -503.674 Base-Backbone interact. energy: -0.035 local terms energy: -467.600118 where: bonds (distance) C4'-P energy: -72.283 bonds (distance) P-C4' energy: -78.778 flat angles C4'-P-C4' energy: -90.732 flat angles P-C4'-P energy: -74.240 tors. eta vs tors. theta energy: -151.569 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1573.541147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.541147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.219392 (E_RNA) where: Base-Base interactions energy: -1123.893 where: short stacking energy: -479.288 Base-Backbone interact. energy: -0.626 local terms energy: -449.699859 where: bonds (distance) C4'-P energy: -75.112 bonds (distance) P-C4' energy: -73.235 flat angles C4'-P-C4' energy: -91.516 flat angles P-C4'-P energy: -63.569 tors. eta vs tors. theta energy: -146.268 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1541.049912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.049912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.301343 (E_RNA) where: Base-Base interactions energy: -1117.170 where: short stacking energy: -476.067 Base-Backbone interact. energy: 0.686 local terms energy: -424.817129 where: bonds (distance) C4'-P energy: -72.863 bonds (distance) P-C4' energy: -70.510 flat angles C4'-P-C4' energy: -95.463 flat angles P-C4'-P energy: -49.839 tors. eta vs tors. theta energy: -136.142 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1498.001018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.001018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.507100 (E_RNA) where: Base-Base interactions energy: -1064.208 where: short stacking energy: -445.076 Base-Backbone interact. energy: -1.608 local terms energy: -433.691104 where: bonds (distance) C4'-P energy: -69.532 bonds (distance) P-C4' energy: -74.439 flat angles C4'-P-C4' energy: -92.903 flat angles P-C4'-P energy: -57.158 tors. eta vs tors. theta energy: -139.659 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1390.577647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.577647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.568444 (E_RNA) where: Base-Base interactions energy: -981.417 where: short stacking energy: -410.506 Base-Backbone interact. energy: 3.253 local terms energy: -413.404063 where: bonds (distance) C4'-P energy: -70.674 bonds (distance) P-C4' energy: -68.526 flat angles C4'-P-C4' energy: -88.444 flat angles P-C4'-P energy: -57.244 tors. eta vs tors. theta energy: -128.516 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1331.042564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.042564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.117234 (E_RNA) where: Base-Base interactions energy: -934.134 where: short stacking energy: -391.793 Base-Backbone interact. energy: -1.710 local terms energy: -396.272913 where: bonds (distance) C4'-P energy: -80.896 bonds (distance) P-C4' energy: -69.563 flat angles C4'-P-C4' energy: -81.919 flat angles P-C4'-P energy: -51.607 tors. eta vs tors. theta energy: -112.287 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1268.904595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.904595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.882342 (E_RNA) where: Base-Base interactions energy: -918.019 where: short stacking energy: -386.020 Base-Backbone interact. energy: -1.063 local terms energy: -350.800376 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -78.745 flat angles P-C4'-P energy: -47.870 tors. eta vs tors. theta energy: -106.357 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1243.730620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.730620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.082632 (E_RNA) where: Base-Base interactions energy: -886.440 where: short stacking energy: -393.679 Base-Backbone interact. energy: 0.503 local terms energy: -359.145411 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -73.651 flat angles C4'-P-C4' energy: -73.167 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -103.873 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1219.663298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.663298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.749422 (E_RNA) where: Base-Base interactions energy: -865.660 where: short stacking energy: -382.013 Base-Backbone interact. energy: 2.897 local terms energy: -357.986298 where: bonds (distance) C4'-P energy: -61.372 bonds (distance) P-C4' energy: -71.312 flat angles C4'-P-C4' energy: -80.882 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -103.782 Dist. restrs. and SS energy: 1.086 (S_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: 64 Temperature: 1.350000 Total energy: -1111.569831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.569831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.176885 (E_RNA) where: Base-Base interactions energy: -788.526 where: short stacking energy: -328.888 Base-Backbone interact. energy: 1.852 local terms energy: -325.503033 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -65.872 flat angles C4'-P-C4' energy: -73.543 flat angles P-C4'-P energy: -45.433 tors. eta vs tors. theta energy: -90.521 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1614.177698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.177698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.073357 (E_RNA) where: Base-Base interactions energy: -1137.245 where: short stacking energy: -497.856 Base-Backbone interact. energy: -1.657 local terms energy: -476.171001 where: bonds (distance) C4'-P energy: -82.419 bonds (distance) P-C4' energy: -78.591 flat angles C4'-P-C4' energy: -95.038 flat angles P-C4'-P energy: -71.404 tors. eta vs tors. theta energy: -148.719 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1590.587376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.587376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.277855 (E_RNA) where: Base-Base interactions energy: -1115.317 where: short stacking energy: -494.542 Base-Backbone interact. energy: -1.207 local terms energy: -474.753889 where: bonds (distance) C4'-P energy: -80.206 bonds (distance) P-C4' energy: -81.723 flat angles C4'-P-C4' energy: -98.199 flat angles P-C4'-P energy: -63.391 tors. eta vs tors. theta energy: -151.235 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1546.857823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.857823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.416051 (E_RNA) where: Base-Base interactions energy: -1127.078 where: short stacking energy: -466.264 Base-Backbone interact. energy: -3.009 local terms energy: -417.329635 where: bonds (distance) C4'-P energy: -65.266 bonds (distance) P-C4' energy: -62.434 flat angles C4'-P-C4' energy: -92.561 flat angles P-C4'-P energy: -60.511 tors. eta vs tors. theta energy: -136.557 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1518.640593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.640593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.023799 (E_RNA) where: Base-Base interactions energy: -1075.317 where: short stacking energy: -461.414 Base-Backbone interact. energy: -1.539 local terms energy: -443.167761 where: bonds (distance) C4'-P energy: -78.776 bonds (distance) P-C4' energy: -86.385 flat angles C4'-P-C4' energy: -88.160 flat angles P-C4'-P energy: -52.908 tors. eta vs tors. theta energy: -136.939 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1416.048593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.048593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.709687 (E_RNA) where: Base-Base interactions energy: -1001.874 where: short stacking energy: -442.267 Base-Backbone interact. energy: -1.162 local terms energy: -413.674459 where: bonds (distance) C4'-P energy: -65.863 bonds (distance) P-C4' energy: -72.815 flat angles C4'-P-C4' energy: -93.551 flat angles P-C4'-P energy: -53.442 tors. eta vs tors. theta energy: -128.004 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1352.649636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.649636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.335829 (E_RNA) where: Base-Base interactions energy: -953.701 where: short stacking energy: -399.919 Base-Backbone interact. energy: -0.058 local terms energy: -399.576838 where: bonds (distance) C4'-P energy: -73.823 bonds (distance) P-C4' energy: -73.043 flat angles C4'-P-C4' energy: -78.632 flat angles P-C4'-P energy: -57.173 tors. eta vs tors. theta energy: -116.906 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1304.292441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.292441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.417230 (E_RNA) where: Base-Base interactions energy: -918.007 where: short stacking energy: -393.090 Base-Backbone interact. energy: 1.591 local terms energy: -393.001952 where: bonds (distance) C4'-P energy: -67.187 bonds (distance) P-C4' energy: -75.889 flat angles C4'-P-C4' energy: -83.515 flat angles P-C4'-P energy: -52.587 tors. eta vs tors. theta energy: -113.825 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1252.815876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.815876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.561950 (E_RNA) where: Base-Base interactions energy: -863.153 where: short stacking energy: -390.045 Base-Backbone interact. energy: 1.672 local terms energy: -394.080922 where: bonds (distance) C4'-P energy: -78.608 bonds (distance) P-C4' energy: -72.770 flat angles C4'-P-C4' energy: -78.124 flat angles P-C4'-P energy: -53.712 tors. eta vs tors. theta energy: -110.868 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1250.336796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.336796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.947169 (E_RNA) where: Base-Base interactions energy: -898.399 where: short stacking energy: -383.360 Base-Backbone interact. energy: -0.790 local terms energy: -351.758131 where: bonds (distance) C4'-P energy: -65.795 bonds (distance) P-C4' energy: -72.416 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -104.187 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1115.302168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.302168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.658466 (E_RNA) where: Base-Base interactions energy: -771.755 where: short stacking energy: -311.824 Base-Backbone interact. energy: -1.929 local terms energy: -341.974816 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -77.892 flat angles C4'-P-C4' energy: -72.957 flat angles P-C4'-P energy: -52.752 tors. eta vs tors. theta energy: -84.569 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1598.114191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.114191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.736188 (E_RNA) where: Base-Base interactions energy: -1132.856 where: short stacking energy: -507.752 Base-Backbone interact. energy: -1.908 local terms energy: -463.971640 where: bonds (distance) C4'-P energy: -80.381 bonds (distance) P-C4' energy: -80.565 flat angles C4'-P-C4' energy: -90.235 flat angles P-C4'-P energy: -65.031 tors. eta vs tors. theta energy: -147.758 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1593.445638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.445638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.369061 (E_RNA) where: Base-Base interactions energy: -1121.488 where: short stacking energy: -492.764 Base-Backbone interact. energy: -3.108 local terms energy: -469.773912 where: bonds (distance) C4'-P energy: -80.807 bonds (distance) P-C4' energy: -81.370 flat angles C4'-P-C4' energy: -90.878 flat angles P-C4'-P energy: -69.207 tors. eta vs tors. theta energy: -147.511 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1559.438642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.438642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.072170 (E_RNA) where: Base-Base interactions energy: -1094.538 where: short stacking energy: -463.598 Base-Backbone interact. energy: -2.571 local terms energy: -462.963134 where: bonds (distance) C4'-P energy: -84.494 bonds (distance) P-C4' energy: -80.180 flat angles C4'-P-C4' energy: -98.759 flat angles P-C4'-P energy: -65.490 tors. eta vs tors. theta energy: -134.039 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1499.362219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.362219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.138848 (E_RNA) where: Base-Base interactions energy: -1068.914 where: short stacking energy: -464.282 Base-Backbone interact. energy: -0.527 local terms energy: -431.698348 where: bonds (distance) C4'-P energy: -76.721 bonds (distance) P-C4' energy: -68.134 flat angles C4'-P-C4' energy: -81.737 flat angles P-C4'-P energy: -64.763 tors. eta vs tors. theta energy: -140.343 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1417.414035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.414035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.420529 (E_RNA) where: Base-Base interactions energy: -1020.487 where: short stacking energy: -425.959 Base-Backbone interact. energy: -0.238 local terms energy: -398.695388 where: bonds (distance) C4'-P energy: -57.925 bonds (distance) P-C4' energy: -67.473 flat angles C4'-P-C4' energy: -88.172 flat angles P-C4'-P energy: -56.601 tors. eta vs tors. theta energy: -128.524 Dist. restrs. and SS energy: 2.006 (S_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: 66 Temperature: 1.150000 Total energy: -1357.667794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.667794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.074126 (E_RNA) where: Base-Base interactions energy: -997.614 where: short stacking energy: -420.567 Base-Backbone interact. energy: 0.571 local terms energy: -361.031350 where: bonds (distance) C4'-P energy: -63.799 bonds (distance) P-C4' energy: -68.946 flat angles C4'-P-C4' energy: -78.702 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -111.761 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1303.828410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.828410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.368999 (E_RNA) where: Base-Base interactions energy: -929.455 where: short stacking energy: -386.574 Base-Backbone interact. energy: -1.233 local terms energy: -373.681018 where: bonds (distance) C4'-P energy: -64.846 bonds (distance) P-C4' energy: -70.004 flat angles C4'-P-C4' energy: -82.994 flat angles P-C4'-P energy: -49.214 tors. eta vs tors. theta energy: -106.623 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1247.756920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.756920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.207088 (E_RNA) where: Base-Base interactions energy: -867.318 where: short stacking energy: -383.583 Base-Backbone interact. energy: 1.679 local terms energy: -383.568513 where: bonds (distance) C4'-P energy: -72.320 bonds (distance) P-C4' energy: -67.162 flat angles C4'-P-C4' energy: -86.802 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -111.819 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1252.182942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.182942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.197254 (E_RNA) where: Base-Base interactions energy: -892.276 where: short stacking energy: -390.666 Base-Backbone interact. energy: -1.020 local terms energy: -359.900963 where: bonds (distance) C4'-P energy: -66.360 bonds (distance) P-C4' energy: -65.939 flat angles C4'-P-C4' energy: -78.030 flat angles P-C4'-P energy: -52.082 tors. eta vs tors. theta energy: -97.489 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1078.424473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.424473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.741142 (E_RNA) where: Base-Base interactions energy: -727.824 where: short stacking energy: -299.079 Base-Backbone interact. energy: -0.965 local terms energy: -350.952323 where: bonds (distance) C4'-P energy: -74.276 bonds (distance) P-C4' energy: -72.457 flat angles C4'-P-C4' energy: -79.220 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -77.441 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1612.952440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.952440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.740325 (E_RNA) where: Base-Base interactions energy: -1132.231 where: short stacking energy: -496.900 Base-Backbone interact. energy: -0.857 local terms energy: -480.651811 where: bonds (distance) C4'-P energy: -85.772 bonds (distance) P-C4' energy: -89.859 flat angles C4'-P-C4' energy: -88.832 flat angles P-C4'-P energy: -69.236 tors. eta vs tors. theta energy: -146.953 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1603.429313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.429313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.860302 (E_RNA) where: Base-Base interactions energy: -1141.639 where: short stacking energy: -507.476 Base-Backbone interact. energy: -2.074 local terms energy: -460.146849 where: bonds (distance) C4'-P energy: -69.376 bonds (distance) P-C4' energy: -73.338 flat angles C4'-P-C4' energy: -100.130 flat angles P-C4'-P energy: -68.365 tors. eta vs tors. theta energy: -148.938 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1548.500164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.500164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.966837 (E_RNA) where: Base-Base interactions energy: -1116.652 where: short stacking energy: -480.616 Base-Backbone interact. energy: -1.667 local terms energy: -430.648495 where: bonds (distance) C4'-P energy: -71.682 bonds (distance) P-C4' energy: -79.054 flat angles C4'-P-C4' energy: -95.396 flat angles P-C4'-P energy: -51.428 tors. eta vs tors. theta energy: -133.089 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1503.016721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.016721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.042838 (E_RNA) where: Base-Base interactions energy: -1074.644 where: short stacking energy: -466.206 Base-Backbone interact. energy: -1.242 local terms energy: -429.156773 where: bonds (distance) C4'-P energy: -75.356 bonds (distance) P-C4' energy: -77.344 flat angles C4'-P-C4' energy: -86.090 flat angles P-C4'-P energy: -49.189 tors. eta vs tors. theta energy: -141.178 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1412.107489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.107489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.472277 (E_RNA) where: Base-Base interactions energy: -1011.736 where: short stacking energy: -426.399 Base-Backbone interact. energy: -1.978 local terms energy: -399.757917 where: bonds (distance) C4'-P energy: -63.858 bonds (distance) P-C4' energy: -68.162 flat angles C4'-P-C4' energy: -92.562 flat angles P-C4'-P energy: -52.599 tors. eta vs tors. theta energy: -122.577 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1345.918495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.918495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.367994 (E_RNA) where: Base-Base interactions energy: -965.148 where: short stacking energy: -396.621 Base-Backbone interact. energy: -1.188 local terms energy: -385.032497 where: bonds (distance) C4'-P energy: -62.907 bonds (distance) P-C4' energy: -71.471 flat angles C4'-P-C4' energy: -87.951 flat angles P-C4'-P energy: -54.679 tors. eta vs tors. theta energy: -108.025 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1296.416320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.416320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.312460 (E_RNA) where: Base-Base interactions energy: -938.670 where: short stacking energy: -391.168 Base-Backbone interact. energy: -0.941 local terms energy: -357.701080 where: bonds (distance) C4'-P energy: -68.007 bonds (distance) P-C4' energy: -69.468 flat angles C4'-P-C4' energy: -67.091 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -108.810 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1239.040501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.040501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.456861 (E_RNA) where: Base-Base interactions energy: -869.957 where: short stacking energy: -386.863 Base-Backbone interact. energy: 0.137 local terms energy: -370.637240 where: bonds (distance) C4'-P energy: -57.385 bonds (distance) P-C4' energy: -64.716 flat angles C4'-P-C4' energy: -80.276 flat angles P-C4'-P energy: -53.741 tors. eta vs tors. theta energy: -114.520 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1252.753268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.753268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.384305 (E_RNA) where: Base-Base interactions energy: -903.612 where: short stacking energy: -363.543 Base-Backbone interact. energy: -1.114 local terms energy: -349.658305 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -62.040 flat angles C4'-P-C4' energy: -75.216 flat angles P-C4'-P energy: -52.540 tors. eta vs tors. theta energy: -110.090 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1092.575159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.575159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.383377 (E_RNA) where: Base-Base interactions energy: -781.493 where: short stacking energy: -335.296 Base-Backbone interact. energy: -0.918 local terms energy: -310.972590 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -71.921 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -87.454 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1626.020832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.020832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.928841 (E_RNA) where: Base-Base interactions energy: -1156.456 where: short stacking energy: -502.534 Base-Backbone interact. energy: -1.321 local terms energy: -469.152656 where: bonds (distance) C4'-P energy: -84.620 bonds (distance) P-C4' energy: -66.526 flat angles C4'-P-C4' energy: -95.671 flat angles P-C4'-P energy: -69.790 tors. eta vs tors. theta energy: -152.546 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1568.935049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.935049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.149110 (E_RNA) where: Base-Base interactions energy: -1123.644 where: short stacking energy: -493.692 Base-Backbone interact. energy: -1.239 local terms energy: -446.266363 where: bonds (distance) C4'-P energy: -71.800 bonds (distance) P-C4' energy: -64.101 flat angles C4'-P-C4' energy: -99.859 flat angles P-C4'-P energy: -68.362 tors. eta vs tors. theta energy: -142.144 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1540.553154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.553154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.088419 (E_RNA) where: Base-Base interactions energy: -1084.312 where: short stacking energy: -451.020 Base-Backbone interact. energy: -0.129 local terms energy: -456.647670 where: bonds (distance) C4'-P energy: -80.723 bonds (distance) P-C4' energy: -82.326 flat angles C4'-P-C4' energy: -94.828 flat angles P-C4'-P energy: -60.101 tors. eta vs tors. theta energy: -138.670 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1488.262842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.262842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.543723 (E_RNA) where: Base-Base interactions energy: -1056.558 where: short stacking energy: -453.236 Base-Backbone interact. energy: -1.035 local terms energy: -433.951407 where: bonds (distance) C4'-P energy: -80.155 bonds (distance) P-C4' energy: -62.176 flat angles C4'-P-C4' energy: -91.434 flat angles P-C4'-P energy: -61.631 tors. eta vs tors. theta energy: -138.554 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1379.676516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.676516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.398121 (E_RNA) where: Base-Base interactions energy: -979.770 where: short stacking energy: -424.045 Base-Backbone interact. energy: -1.685 local terms energy: -398.943581 where: bonds (distance) C4'-P energy: -73.675 bonds (distance) P-C4' energy: -64.176 flat angles C4'-P-C4' energy: -88.005 flat angles P-C4'-P energy: -56.816 tors. eta vs tors. theta energy: -116.272 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1341.884269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.884269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.067364 (E_RNA) where: Base-Base interactions energy: -947.311 where: short stacking energy: -416.430 Base-Backbone interact. energy: -1.622 local terms energy: -394.134019 where: bonds (distance) C4'-P energy: -58.128 bonds (distance) P-C4' energy: -74.079 flat angles C4'-P-C4' energy: -86.396 flat angles P-C4'-P energy: -50.463 tors. eta vs tors. theta energy: -125.068 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1322.284533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.284533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.977924 (E_RNA) where: Base-Base interactions energy: -937.790 where: short stacking energy: -396.646 Base-Backbone interact. energy: -1.445 local terms energy: -383.743462 where: bonds (distance) C4'-P energy: -57.168 bonds (distance) P-C4' energy: -73.933 flat angles C4'-P-C4' energy: -89.060 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -119.680 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1222.995120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.995120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.632324 (E_RNA) where: Base-Base interactions energy: -866.296 where: short stacking energy: -383.284 Base-Backbone interact. energy: -1.155 local terms energy: -357.181323 where: bonds (distance) C4'-P energy: -64.810 bonds (distance) P-C4' energy: -75.066 flat angles C4'-P-C4' energy: -73.391 flat angles P-C4'-P energy: -46.660 tors. eta vs tors. theta energy: -97.254 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1288.522088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.522088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.960454 (E_RNA) where: Base-Base interactions energy: -944.285 where: short stacking energy: -388.729 Base-Backbone interact. energy: -1.361 local terms energy: -344.314771 where: bonds (distance) C4'-P energy: -63.718 bonds (distance) P-C4' energy: -60.895 flat angles C4'-P-C4' energy: -69.817 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -106.871 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1091.566927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.566927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.745392 (E_RNA) where: Base-Base interactions energy: -759.026 where: short stacking energy: -340.185 Base-Backbone interact. energy: -3.441 local terms energy: -330.278058 where: bonds (distance) C4'-P energy: -62.414 bonds (distance) P-C4' energy: -66.996 flat angles C4'-P-C4' energy: -70.779 flat angles P-C4'-P energy: -47.481 tors. eta vs tors. theta energy: -82.609 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1606.683511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.683511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.589390 (E_RNA) where: Base-Base interactions energy: -1133.086 where: short stacking energy: -505.972 Base-Backbone interact. energy: -1.471 local terms energy: -473.031981 where: bonds (distance) C4'-P energy: -73.703 bonds (distance) P-C4' energy: -73.596 flat angles C4'-P-C4' energy: -98.068 flat angles P-C4'-P energy: -73.752 tors. eta vs tors. theta energy: -153.912 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1581.538320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.538320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.896403 (E_RNA) where: Base-Base interactions energy: -1118.527 where: short stacking energy: -490.217 Base-Backbone interact. energy: -1.754 local terms energy: -463.615281 where: bonds (distance) C4'-P energy: -71.969 bonds (distance) P-C4' energy: -81.703 flat angles C4'-P-C4' energy: -98.346 flat angles P-C4'-P energy: -70.365 tors. eta vs tors. theta energy: -141.234 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1527.898001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.898001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.543082 (E_RNA) where: Base-Base interactions energy: -1095.602 where: short stacking energy: -450.894 Base-Backbone interact. energy: -1.778 local terms energy: -431.162194 where: bonds (distance) C4'-P energy: -84.423 bonds (distance) P-C4' energy: -67.894 flat angles C4'-P-C4' energy: -88.465 flat angles P-C4'-P energy: -56.565 tors. eta vs tors. theta energy: -133.815 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1507.496072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.496072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.374638 (E_RNA) where: Base-Base interactions energy: -1082.684 where: short stacking energy: -463.895 Base-Backbone interact. energy: -0.189 local terms energy: -425.501419 where: bonds (distance) C4'-P energy: -68.232 bonds (distance) P-C4' energy: -72.863 flat angles C4'-P-C4' energy: -88.203 flat angles P-C4'-P energy: -50.612 tors. eta vs tors. theta energy: -145.591 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1438.679019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.679019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.696294 (E_RNA) where: Base-Base interactions energy: -1035.566 where: short stacking energy: -418.879 Base-Backbone interact. energy: -0.480 local terms energy: -403.649998 where: bonds (distance) C4'-P energy: -73.948 bonds (distance) P-C4' energy: -75.154 flat angles C4'-P-C4' energy: -78.940 flat angles P-C4'-P energy: -56.435 tors. eta vs tors. theta energy: -119.173 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1394.392859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.392859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.237506 (E_RNA) where: Base-Base interactions energy: -995.169 where: short stacking energy: -427.016 Base-Backbone interact. energy: -0.548 local terms energy: -399.520649 where: bonds (distance) C4'-P energy: -66.341 bonds (distance) P-C4' energy: -70.741 flat angles C4'-P-C4' energy: -86.473 flat angles P-C4'-P energy: -55.237 tors. eta vs tors. theta energy: -120.729 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1303.327697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.327697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.257906 (E_RNA) where: Base-Base interactions energy: -916.846 where: short stacking energy: -384.224 Base-Backbone interact. energy: -0.539 local terms energy: -386.872788 where: bonds (distance) C4'-P energy: -69.321 bonds (distance) P-C4' energy: -77.404 flat angles C4'-P-C4' energy: -84.456 flat angles P-C4'-P energy: -56.103 tors. eta vs tors. theta energy: -99.589 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1283.309048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.309048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.196212 (E_RNA) where: Base-Base interactions energy: -889.716 where: short stacking energy: -372.754 Base-Backbone interact. energy: -0.900 local terms energy: -394.580278 where: bonds (distance) C4'-P energy: -75.369 bonds (distance) P-C4' energy: -76.705 flat angles C4'-P-C4' energy: -79.501 flat angles P-C4'-P energy: -58.005 tors. eta vs tors. theta energy: -104.999 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1159.251240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.251240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.799401 (E_RNA) where: Base-Base interactions energy: -815.788 where: short stacking energy: -345.937 Base-Backbone interact. energy: 0.914 local terms energy: -344.925383 where: bonds (distance) C4'-P energy: -60.661 bonds (distance) P-C4' energy: -68.068 flat angles C4'-P-C4' energy: -78.198 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -97.778 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1099.785705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.785705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.551264 (E_RNA) where: Base-Base interactions energy: -771.336 where: short stacking energy: -309.626 Base-Backbone interact. energy: 0.225 local terms energy: -329.439677 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -74.006 flat angles C4'-P-C4' energy: -71.032 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -87.170 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1599.428887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.428887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.848924 (E_RNA) where: Base-Base interactions energy: -1131.621 where: short stacking energy: -492.707 Base-Backbone interact. energy: -1.328 local terms energy: -467.900273 where: bonds (distance) C4'-P energy: -75.279 bonds (distance) P-C4' energy: -90.093 flat angles C4'-P-C4' energy: -92.742 flat angles P-C4'-P energy: -56.706 tors. eta vs tors. theta energy: -153.081 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1563.907622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.907622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.402988 (E_RNA) where: Base-Base interactions energy: -1111.410 where: short stacking energy: -500.448 Base-Backbone interact. energy: -0.233 local terms energy: -454.759916 where: bonds (distance) C4'-P energy: -77.545 bonds (distance) P-C4' energy: -69.509 flat angles C4'-P-C4' energy: -93.148 flat angles P-C4'-P energy: -63.683 tors. eta vs tors. theta energy: -150.875 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1537.868079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.868079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.187485 (E_RNA) where: Base-Base interactions energy: -1091.499 where: short stacking energy: -464.244 Base-Backbone interact. energy: -1.253 local terms energy: -445.435304 where: bonds (distance) C4'-P energy: -73.198 bonds (distance) P-C4' energy: -79.404 flat angles C4'-P-C4' energy: -95.545 flat angles P-C4'-P energy: -58.721 tors. eta vs tors. theta energy: -138.567 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1495.226164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.226164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.335417 (E_RNA) where: Base-Base interactions energy: -1087.565 where: short stacking energy: -471.375 Base-Backbone interact. energy: 1.787 local terms energy: -410.557298 where: bonds (distance) C4'-P energy: -68.250 bonds (distance) P-C4' energy: -74.307 flat angles C4'-P-C4' energy: -76.904 flat angles P-C4'-P energy: -52.182 tors. eta vs tors. theta energy: -138.914 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1453.275150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.275150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.927597 (E_RNA) where: Base-Base interactions energy: -1025.579 where: short stacking energy: -435.792 Base-Backbone interact. energy: 1.386 local terms energy: -430.734812 where: bonds (distance) C4'-P energy: -72.262 bonds (distance) P-C4' energy: -72.351 flat angles C4'-P-C4' energy: -89.748 flat angles P-C4'-P energy: -65.261 tors. eta vs tors. theta energy: -131.114 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1417.723974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.723974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.414223 (E_RNA) where: Base-Base interactions energy: -994.564 where: short stacking energy: -435.104 Base-Backbone interact. energy: -0.788 local terms energy: -424.062487 where: bonds (distance) C4'-P energy: -74.547 bonds (distance) P-C4' energy: -79.111 flat angles C4'-P-C4' energy: -85.918 flat angles P-C4'-P energy: -65.820 tors. eta vs tors. theta energy: -118.666 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1326.152730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.152730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.253811 (E_RNA) where: Base-Base interactions energy: -934.273 where: short stacking energy: -393.103 Base-Backbone interact. energy: -0.741 local terms energy: -395.239133 where: bonds (distance) C4'-P energy: -61.063 bonds (distance) P-C4' energy: -73.225 flat angles C4'-P-C4' energy: -84.145 flat angles P-C4'-P energy: -64.716 tors. eta vs tors. theta energy: -112.089 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1277.232965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.232965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.491892 (E_RNA) where: Base-Base interactions energy: -916.408 where: short stacking energy: -390.322 Base-Backbone interact. energy: 0.083 local terms energy: -363.166814 where: bonds (distance) C4'-P energy: -55.786 bonds (distance) P-C4' energy: -68.113 flat angles C4'-P-C4' energy: -78.986 flat angles P-C4'-P energy: -58.305 tors. eta vs tors. theta energy: -101.977 Dist. restrs. and SS energy: 2.259 (S_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: 70 Temperature: 1.300000 Total energy: -1168.670213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.670213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.028281 (E_RNA) where: Base-Base interactions energy: -819.749 where: short stacking energy: -342.402 Base-Backbone interact. energy: -0.431 local terms energy: -349.848558 where: bonds (distance) C4'-P energy: -60.857 bonds (distance) P-C4' energy: -64.841 flat angles C4'-P-C4' energy: -68.949 flat angles P-C4'-P energy: -54.929 tors. eta vs tors. theta energy: -100.273 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1085.302518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.302518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.251084 (E_RNA) where: Base-Base interactions energy: -756.720 where: short stacking energy: -331.327 Base-Backbone interact. energy: 0.142 local terms energy: -330.672591 where: bonds (distance) C4'-P energy: -61.257 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -68.423 flat angles P-C4'-P energy: -47.787 tors. eta vs tors. theta energy: -90.995 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1615.579309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.579309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.855411 (E_RNA) where: Base-Base interactions energy: -1143.096 where: short stacking energy: -499.791 Base-Backbone interact. energy: -1.504 local terms energy: -472.255659 where: bonds (distance) C4'-P energy: -78.311 bonds (distance) P-C4' energy: -79.343 flat angles C4'-P-C4' energy: -98.343 flat angles P-C4'-P energy: -60.820 tors. eta vs tors. theta energy: -155.439 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1575.028329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.028329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.125132 (E_RNA) where: Base-Base interactions energy: -1129.350 where: short stacking energy: -489.229 Base-Backbone interact. energy: -0.745 local terms energy: -446.029862 where: bonds (distance) C4'-P energy: -84.691 bonds (distance) P-C4' energy: -64.271 flat angles C4'-P-C4' energy: -91.286 flat angles P-C4'-P energy: -60.214 tors. eta vs tors. theta energy: -145.567 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1553.278218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.278218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.798433 (E_RNA) where: Base-Base interactions energy: -1109.751 where: short stacking energy: -457.308 Base-Backbone interact. energy: -3.681 local terms energy: -440.365672 where: bonds (distance) C4'-P energy: -76.256 bonds (distance) P-C4' energy: -77.467 flat angles C4'-P-C4' energy: -90.251 flat angles P-C4'-P energy: -63.742 tors. eta vs tors. theta energy: -132.649 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1471.955464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.955464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.954411 (E_RNA) where: Base-Base interactions energy: -1037.082 where: short stacking energy: -459.607 Base-Backbone interact. energy: 0.128 local terms energy: -436.000270 where: bonds (distance) C4'-P energy: -74.674 bonds (distance) P-C4' energy: -73.716 flat angles C4'-P-C4' energy: -89.998 flat angles P-C4'-P energy: -62.601 tors. eta vs tors. theta energy: -135.012 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1465.306851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.306851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.856074 (E_RNA) where: Base-Base interactions energy: -1059.060 where: short stacking energy: -467.699 Base-Backbone interact. energy: 2.365 local terms energy: -409.161244 where: bonds (distance) C4'-P energy: -68.922 bonds (distance) P-C4' energy: -68.403 flat angles C4'-P-C4' energy: -90.856 flat angles P-C4'-P energy: -53.754 tors. eta vs tors. theta energy: -127.227 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1412.495561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.495561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.712229 (E_RNA) where: Base-Base interactions energy: -1000.774 where: short stacking energy: -437.375 Base-Backbone interact. energy: 2.202 local terms energy: -415.140259 where: bonds (distance) C4'-P energy: -63.026 bonds (distance) P-C4' energy: -84.934 flat angles C4'-P-C4' energy: -86.424 flat angles P-C4'-P energy: -52.303 tors. eta vs tors. theta energy: -128.453 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1356.716304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.716304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.468865 (E_RNA) where: Base-Base interactions energy: -951.770 where: short stacking energy: -396.498 Base-Backbone interact. energy: -0.870 local terms energy: -404.828597 where: bonds (distance) C4'-P energy: -72.311 bonds (distance) P-C4' energy: -69.325 flat angles C4'-P-C4' energy: -72.222 flat angles P-C4'-P energy: -70.394 tors. eta vs tors. theta energy: -120.576 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1247.177028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.177028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.791151 (E_RNA) where: Base-Base interactions energy: -880.959 where: short stacking energy: -354.379 Base-Backbone interact. energy: -1.235 local terms energy: -366.597661 where: bonds (distance) C4'-P energy: -70.626 bonds (distance) P-C4' energy: -67.216 flat angles C4'-P-C4' energy: -79.061 flat angles P-C4'-P energy: -46.471 tors. eta vs tors. theta energy: -103.223 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1157.548380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.548380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.505969 (E_RNA) where: Base-Base interactions energy: -816.870 where: short stacking energy: -344.989 Base-Backbone interact. energy: 0.892 local terms energy: -342.527721 where: bonds (distance) C4'-P energy: -62.799 bonds (distance) P-C4' energy: -67.615 flat angles C4'-P-C4' energy: -65.972 flat angles P-C4'-P energy: -49.823 tors. eta vs tors. theta energy: -96.318 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1076.953692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.953692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.138927 (E_RNA) where: Base-Base interactions energy: -780.719 where: short stacking energy: -334.036 Base-Backbone interact. energy: -0.749 local terms energy: -296.671437 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -77.501 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1605.510042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.510042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.432954 (E_RNA) where: Base-Base interactions energy: -1141.091 where: short stacking energy: -507.723 Base-Backbone interact. energy: -1.464 local terms energy: -463.878406 where: bonds (distance) C4'-P energy: -73.869 bonds (distance) P-C4' energy: -80.499 flat angles C4'-P-C4' energy: -97.945 flat angles P-C4'-P energy: -62.214 tors. eta vs tors. theta energy: -149.351 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1577.795764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.795764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.908200 (E_RNA) where: Base-Base interactions energy: -1114.105 where: short stacking energy: -496.008 Base-Backbone interact. energy: -0.703 local terms energy: -465.100582 where: bonds (distance) C4'-P energy: -75.001 bonds (distance) P-C4' energy: -81.689 flat angles C4'-P-C4' energy: -99.543 flat angles P-C4'-P energy: -61.664 tors. eta vs tors. theta energy: -147.204 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1531.998477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.998477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.795528 (E_RNA) where: Base-Base interactions energy: -1101.493 where: short stacking energy: -447.487 Base-Backbone interact. energy: -2.924 local terms energy: -428.379397 where: bonds (distance) C4'-P energy: -65.330 bonds (distance) P-C4' energy: -83.303 flat angles C4'-P-C4' energy: -87.957 flat angles P-C4'-P energy: -57.991 tors. eta vs tors. theta energy: -133.798 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1436.090088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.090088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.468244 (E_RNA) where: Base-Base interactions energy: -1006.752 where: short stacking energy: -434.926 Base-Backbone interact. energy: -0.644 local terms energy: -430.071796 where: bonds (distance) C4'-P energy: -70.887 bonds (distance) P-C4' energy: -82.565 flat angles C4'-P-C4' energy: -82.569 flat angles P-C4'-P energy: -67.974 tors. eta vs tors. theta energy: -126.076 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1464.544015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.544015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.792880 (E_RNA) where: Base-Base interactions energy: -1036.761 where: short stacking energy: -447.482 Base-Backbone interact. energy: -1.350 local terms energy: -427.681894 where: bonds (distance) C4'-P energy: -64.075 bonds (distance) P-C4' energy: -81.020 flat angles C4'-P-C4' energy: -90.453 flat angles P-C4'-P energy: -56.963 tors. eta vs tors. theta energy: -135.172 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1401.063187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.063187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.365839 (E_RNA) where: Base-Base interactions energy: -997.975 where: short stacking energy: -443.968 Base-Backbone interact. energy: 0.787 local terms energy: -405.177826 where: bonds (distance) C4'-P energy: -66.759 bonds (distance) P-C4' energy: -68.852 flat angles C4'-P-C4' energy: -79.244 flat angles P-C4'-P energy: -56.738 tors. eta vs tors. theta energy: -133.585 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1344.976642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.976642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.883834 (E_RNA) where: Base-Base interactions energy: -945.661 where: short stacking energy: -409.750 Base-Backbone interact. energy: -0.968 local terms energy: -399.254958 where: bonds (distance) C4'-P energy: -67.433 bonds (distance) P-C4' energy: -74.435 flat angles C4'-P-C4' energy: -73.644 flat angles P-C4'-P energy: -61.895 tors. eta vs tors. theta energy: -121.849 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1246.382847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.382847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.014253 (E_RNA) where: Base-Base interactions energy: -899.123 where: short stacking energy: -366.669 Base-Backbone interact. energy: 0.564 local terms energy: -349.455035 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -68.749 flat angles C4'-P-C4' energy: -82.289 flat angles P-C4'-P energy: -55.879 tors. eta vs tors. theta energy: -95.971 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1217.255749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.255749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.773262 (E_RNA) where: Base-Base interactions energy: -858.383 where: short stacking energy: -375.192 Base-Backbone interact. energy: 0.068 local terms energy: -359.458123 where: bonds (distance) C4'-P energy: -58.988 bonds (distance) P-C4' energy: -73.507 flat angles C4'-P-C4' energy: -75.910 flat angles P-C4'-P energy: -49.570 tors. eta vs tors. theta energy: -101.483 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1077.023489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.023489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.402018 (E_RNA) where: Base-Base interactions energy: -748.197 where: short stacking energy: -301.063 Base-Backbone interact. energy: -1.478 local terms energy: -328.726322 where: bonds (distance) C4'-P energy: -76.552 bonds (distance) P-C4' energy: -63.140 flat angles C4'-P-C4' energy: -70.652 flat angles P-C4'-P energy: -52.216 tors. eta vs tors. theta energy: -66.165 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1608.638559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.638559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.160197 (E_RNA) where: Base-Base interactions energy: -1130.558 where: short stacking energy: -498.974 Base-Backbone interact. energy: -1.911 local terms energy: -476.690807 where: bonds (distance) C4'-P energy: -87.478 bonds (distance) P-C4' energy: -78.739 flat angles C4'-P-C4' energy: -92.925 flat angles P-C4'-P energy: -65.990 tors. eta vs tors. theta energy: -151.560 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1583.508832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.508832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.696458 (E_RNA) where: Base-Base interactions energy: -1123.366 where: short stacking energy: -494.683 Base-Backbone interact. energy: -0.578 local terms energy: -460.752758 where: bonds (distance) C4'-P energy: -71.866 bonds (distance) P-C4' energy: -77.274 flat angles C4'-P-C4' energy: -93.998 flat angles P-C4'-P energy: -66.397 tors. eta vs tors. theta energy: -151.218 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1508.608627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.608627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.309581 (E_RNA) where: Base-Base interactions energy: -1088.548 where: short stacking energy: -450.651 Base-Backbone interact. energy: -2.092 local terms energy: -418.669326 where: bonds (distance) C4'-P energy: -64.466 bonds (distance) P-C4' energy: -68.347 flat angles C4'-P-C4' energy: -92.931 flat angles P-C4'-P energy: -61.702 tors. eta vs tors. theta energy: -131.224 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1473.431010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.431010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.675403 (E_RNA) where: Base-Base interactions energy: -1021.475 where: short stacking energy: -453.929 Base-Backbone interact. energy: 0.429 local terms energy: -452.628694 where: bonds (distance) C4'-P energy: -79.696 bonds (distance) P-C4' energy: -80.238 flat angles C4'-P-C4' energy: -95.357 flat angles P-C4'-P energy: -59.429 tors. eta vs tors. theta energy: -137.909 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1394.917831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.917831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.892993 (E_RNA) where: Base-Base interactions energy: -992.702 where: short stacking energy: -435.503 Base-Backbone interact. energy: 5.761 local terms energy: -408.951824 where: bonds (distance) C4'-P energy: -78.440 bonds (distance) P-C4' energy: -79.807 flat angles C4'-P-C4' energy: -82.707 flat angles P-C4'-P energy: -47.289 tors. eta vs tors. theta energy: -120.709 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1437.618469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.618469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.152285 (E_RNA) where: Base-Base interactions energy: -1022.461 where: short stacking energy: -434.768 Base-Backbone interact. energy: -2.123 local terms energy: -413.568885 where: bonds (distance) C4'-P energy: -65.886 bonds (distance) P-C4' energy: -64.684 flat angles C4'-P-C4' energy: -83.999 flat angles P-C4'-P energy: -65.879 tors. eta vs tors. theta energy: -133.120 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1352.703317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.703317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.702482 (E_RNA) where: Base-Base interactions energy: -972.046 where: short stacking energy: -398.876 Base-Backbone interact. energy: -2.549 local terms energy: -380.107192 where: bonds (distance) C4'-P energy: -65.593 bonds (distance) P-C4' energy: -70.546 flat angles C4'-P-C4' energy: -79.514 flat angles P-C4'-P energy: -54.425 tors. eta vs tors. theta energy: -110.030 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. 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: -1289.310923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.310923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.796727 (E_RNA) where: Base-Base interactions energy: -925.257 where: short stacking energy: -394.007 Base-Backbone interact. energy: 3.019 local terms energy: -367.558354 where: bonds (distance) C4'-P energy: -60.864 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -78.183 flat angles P-C4'-P energy: -58.200 tors. eta vs tors. theta energy: -104.342 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1210.256868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.256868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.591111 (E_RNA) where: Base-Base interactions energy: -850.866 where: short stacking energy: -366.551 Base-Backbone interact. energy: -1.587 local terms energy: -359.138570 where: bonds (distance) C4'-P energy: -64.884 bonds (distance) P-C4' energy: -66.852 flat angles C4'-P-C4' energy: -79.961 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -109.928 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1084.714146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.714146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.680032 (E_RNA) where: Base-Base interactions energy: -762.499 where: short stacking energy: -318.258 Base-Backbone interact. energy: 0.469 local terms energy: -323.649739 where: bonds (distance) C4'-P energy: -62.539 bonds (distance) P-C4' energy: -67.935 flat angles C4'-P-C4' energy: -70.946 flat angles P-C4'-P energy: -49.654 tors. eta vs tors. theta energy: -72.575 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1592.912751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.912751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.124920 (E_RNA) where: Base-Base interactions energy: -1134.220 where: short stacking energy: -489.864 Base-Backbone interact. energy: -2.465 local terms energy: -457.439717 where: bonds (distance) C4'-P energy: -81.505 bonds (distance) P-C4' energy: -74.353 flat angles C4'-P-C4' energy: -100.312 flat angles P-C4'-P energy: -57.532 tors. eta vs tors. theta energy: -143.737 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1577.924581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.924581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.543442 (E_RNA) where: Base-Base interactions energy: -1122.183 where: short stacking energy: -489.851 Base-Backbone interact. energy: -2.164 local terms energy: -455.196751 where: bonds (distance) C4'-P energy: -86.651 bonds (distance) P-C4' energy: -79.107 flat angles C4'-P-C4' energy: -86.755 flat angles P-C4'-P energy: -58.919 tors. eta vs tors. theta energy: -143.765 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1495.150813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.150813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.484406 (E_RNA) where: Base-Base interactions energy: -1068.430 where: short stacking energy: -450.446 Base-Backbone interact. energy: -1.472 local terms energy: -425.582885 where: bonds (distance) C4'-P energy: -80.158 bonds (distance) P-C4' energy: -68.949 flat angles C4'-P-C4' energy: -86.611 flat angles P-C4'-P energy: -63.686 tors. eta vs tors. theta energy: -126.179 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1495.197448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.197448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.312466 (E_RNA) where: Base-Base interactions energy: -1064.287 where: short stacking energy: -452.900 Base-Backbone interact. energy: -1.803 local terms energy: -430.223234 where: bonds (distance) C4'-P energy: -77.749 bonds (distance) P-C4' energy: -75.105 flat angles C4'-P-C4' energy: -94.184 flat angles P-C4'-P energy: -49.158 tors. eta vs tors. theta energy: -134.027 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1451.858766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.858766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.396707 (E_RNA) where: Base-Base interactions energy: -1030.945 where: short stacking energy: -431.841 Base-Backbone interact. energy: -0.392 local terms energy: -421.059560 where: bonds (distance) C4'-P energy: -69.460 bonds (distance) P-C4' energy: -74.807 flat angles C4'-P-C4' energy: -87.584 flat angles P-C4'-P energy: -62.037 tors. eta vs tors. theta energy: -127.172 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1360.602107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.602107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.322772 (E_RNA) where: Base-Base interactions energy: -981.419 where: short stacking energy: -426.853 Base-Backbone interact. energy: 1.335 local terms energy: -382.238668 where: bonds (distance) C4'-P energy: -60.184 bonds (distance) P-C4' energy: -68.824 flat angles C4'-P-C4' energy: -77.921 flat angles P-C4'-P energy: -54.620 tors. eta vs tors. theta energy: -120.689 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1357.250762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.250762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.379307 (E_RNA) where: Base-Base interactions energy: -964.805 where: short stacking energy: -418.833 Base-Backbone interact. energy: -1.295 local terms energy: -393.279592 where: bonds (distance) C4'-P energy: -63.784 bonds (distance) P-C4' energy: -72.537 flat angles C4'-P-C4' energy: -76.178 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -127.151 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1296.028244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.028244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.270950 (E_RNA) where: Base-Base interactions energy: -925.637 where: short stacking energy: -378.125 Base-Backbone interact. energy: -0.990 local terms energy: -370.643370 where: bonds (distance) C4'-P energy: -71.598 bonds (distance) P-C4' energy: -74.038 flat angles C4'-P-C4' energy: -68.974 flat angles P-C4'-P energy: -55.973 tors. eta vs tors. theta energy: -100.060 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1112.907063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.907063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.422731 (E_RNA) where: Base-Base interactions energy: -766.981 where: short stacking energy: -315.750 Base-Backbone interact. energy: -1.753 local terms energy: -344.688262 where: bonds (distance) C4'-P energy: -67.508 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -90.756 flat angles P-C4'-P energy: -49.989 tors. eta vs tors. theta energy: -76.909 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1144.828724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.828724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.116294 (E_RNA) where: Base-Base interactions energy: -808.828 where: short stacking energy: -347.077 Base-Backbone interact. energy: -1.580 local terms energy: -335.708893 where: bonds (distance) C4'-P energy: -63.207 bonds (distance) P-C4' energy: -73.819 flat angles C4'-P-C4' energy: -74.459 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -87.848 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1605.696679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.696679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.166543 (E_RNA) where: Base-Base interactions energy: -1127.807 where: short stacking energy: -491.504 Base-Backbone interact. energy: -0.006 local terms energy: -478.353937 where: bonds (distance) C4'-P energy: -78.017 bonds (distance) P-C4' energy: -88.704 flat angles C4'-P-C4' energy: -99.015 flat angles P-C4'-P energy: -59.753 tors. eta vs tors. theta energy: -152.865 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1598.516702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.516702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.947846 (E_RNA) where: Base-Base interactions energy: -1134.350 where: short stacking energy: -506.508 Base-Backbone interact. energy: 0.387 local terms energy: -466.984500 where: bonds (distance) C4'-P energy: -87.072 bonds (distance) P-C4' energy: -81.001 flat angles C4'-P-C4' energy: -94.442 flat angles P-C4'-P energy: -55.207 tors. eta vs tors. theta energy: -149.262 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1513.359182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.359182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.119858 (E_RNA) where: Base-Base interactions energy: -1076.173 where: short stacking energy: -466.245 Base-Backbone interact. energy: -1.204 local terms energy: -436.742844 where: bonds (distance) C4'-P energy: -66.830 bonds (distance) P-C4' energy: -71.534 flat angles C4'-P-C4' energy: -93.743 flat angles P-C4'-P energy: -59.515 tors. eta vs tors. theta energy: -145.120 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1485.546810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.546810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.950755 (E_RNA) where: Base-Base interactions energy: -1057.650 where: short stacking energy: -435.109 Base-Backbone interact. energy: -0.166 local terms energy: -428.134494 where: bonds (distance) C4'-P energy: -71.977 bonds (distance) P-C4' energy: -71.610 flat angles C4'-P-C4' energy: -90.689 flat angles P-C4'-P energy: -59.011 tors. eta vs tors. theta energy: -134.848 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1433.848721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.848721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.216208 (E_RNA) where: Base-Base interactions energy: -1041.005 where: short stacking energy: -434.171 Base-Backbone interact. energy: -0.676 local terms energy: -392.535185 where: bonds (distance) C4'-P energy: -58.510 bonds (distance) P-C4' energy: -71.220 flat angles C4'-P-C4' energy: -79.120 flat angles P-C4'-P energy: -50.680 tors. eta vs tors. theta energy: -133.005 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1357.475189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.475189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.343812 (E_RNA) where: Base-Base interactions energy: -951.535 where: short stacking energy: -408.549 Base-Backbone interact. energy: -0.801 local terms energy: -406.007274 where: bonds (distance) C4'-P energy: -70.479 bonds (distance) P-C4' energy: -72.692 flat angles C4'-P-C4' energy: -81.511 flat angles P-C4'-P energy: -68.632 tors. eta vs tors. theta energy: -112.694 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1371.805973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.805973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.253482 (E_RNA) where: Base-Base interactions energy: -971.019 where: short stacking energy: -417.020 Base-Backbone interact. energy: -0.353 local terms energy: -402.881554 where: bonds (distance) C4'-P energy: -71.248 bonds (distance) P-C4' energy: -63.966 flat angles C4'-P-C4' energy: -84.958 flat angles P-C4'-P energy: -50.890 tors. eta vs tors. theta energy: -131.819 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1252.877174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.877174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.686640 (E_RNA) where: Base-Base interactions energy: -884.527 where: short stacking energy: -354.665 Base-Backbone interact. energy: -0.790 local terms energy: -368.369333 where: bonds (distance) C4'-P energy: -70.277 bonds (distance) P-C4' energy: -72.647 flat angles C4'-P-C4' energy: -77.040 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -102.332 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1109.191070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.191070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.525954 (E_RNA) where: Base-Base interactions energy: -785.023 where: short stacking energy: -313.281 Base-Backbone interact. energy: 0.102 local terms energy: -325.605005 where: bonds (distance) C4'-P energy: -56.216 bonds (distance) P-C4' energy: -72.431 flat angles C4'-P-C4' energy: -80.561 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -79.459 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1071.111130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.111130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.453485 (E_RNA) where: Base-Base interactions energy: -734.685 where: short stacking energy: -292.293 Base-Backbone interact. energy: -1.044 local terms energy: -337.723768 where: bonds (distance) C4'-P energy: -69.925 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -71.384 flat angles P-C4'-P energy: -52.593 tors. eta vs tors. theta energy: -86.915 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1605.514126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.514126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.072233 (E_RNA) where: Base-Base interactions energy: -1142.703 where: short stacking energy: -509.658 Base-Backbone interact. energy: -0.239 local terms energy: -464.130719 where: bonds (distance) C4'-P energy: -74.256 bonds (distance) P-C4' energy: -73.084 flat angles C4'-P-C4' energy: -99.260 flat angles P-C4'-P energy: -69.508 tors. eta vs tors. theta energy: -148.023 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1593.702691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.702691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.552926 (E_RNA) where: Base-Base interactions energy: -1124.223 where: short stacking energy: -487.125 Base-Backbone interact. energy: 1.500 local terms energy: -472.830083 where: bonds (distance) C4'-P energy: -85.035 bonds (distance) P-C4' energy: -83.018 flat angles C4'-P-C4' energy: -93.371 flat angles P-C4'-P energy: -62.373 tors. eta vs tors. theta energy: -149.033 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1523.648739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.648739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.553316 (E_RNA) where: Base-Base interactions energy: -1097.516 where: short stacking energy: -460.871 Base-Backbone interact. energy: -1.539 local terms energy: -425.498765 where: bonds (distance) C4'-P energy: -71.173 bonds (distance) P-C4' energy: -71.858 flat angles C4'-P-C4' energy: -88.906 flat angles P-C4'-P energy: -56.998 tors. eta vs tors. theta energy: -136.564 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1484.518654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.518654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.879832 (E_RNA) where: Base-Base interactions energy: -1047.960 where: short stacking energy: -437.757 Base-Backbone interact. energy: -2.805 local terms energy: -434.114773 where: bonds (distance) C4'-P energy: -72.860 bonds (distance) P-C4' energy: -73.497 flat angles C4'-P-C4' energy: -96.843 flat angles P-C4'-P energy: -55.149 tors. eta vs tors. theta energy: -135.766 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1451.459123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.459123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.861619 (E_RNA) where: Base-Base interactions energy: -1048.335 where: short stacking energy: -452.328 Base-Backbone interact. energy: -1.324 local terms energy: -403.202356 where: bonds (distance) C4'-P energy: -69.378 bonds (distance) P-C4' energy: -61.512 flat angles C4'-P-C4' energy: -79.948 flat angles P-C4'-P energy: -59.242 tors. eta vs tors. theta energy: -133.122 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1414.316606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.316606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.494854 (E_RNA) where: Base-Base interactions energy: -1017.353 where: short stacking energy: -434.931 Base-Backbone interact. energy: -0.555 local terms energy: -397.586594 where: bonds (distance) C4'-P energy: -75.849 bonds (distance) P-C4' energy: -64.697 flat angles C4'-P-C4' energy: -83.443 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -126.634 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1362.220703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.220703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.062130 (E_RNA) where: Base-Base interactions energy: -982.648 where: short stacking energy: -421.618 Base-Backbone interact. energy: -0.910 local terms energy: -380.504349 where: bonds (distance) C4'-P energy: -60.850 bonds (distance) P-C4' energy: -68.251 flat angles C4'-P-C4' energy: -80.553 flat angles P-C4'-P energy: -52.373 tors. eta vs tors. theta energy: -118.478 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1290.360572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.360572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.489941 (E_RNA) where: Base-Base interactions energy: -933.937 where: short stacking energy: -390.657 Base-Backbone interact. energy: -1.565 local terms energy: -355.987838 where: bonds (distance) C4'-P energy: -57.935 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -75.112 flat angles P-C4'-P energy: -57.432 tors. eta vs tors. theta energy: -107.152 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1113.494133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.494133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.174886 (E_RNA) where: Base-Base interactions energy: -776.469 where: short stacking energy: -323.459 Base-Backbone interact. energy: -0.313 local terms energy: -337.392135 where: bonds (distance) C4'-P energy: -68.617 bonds (distance) P-C4' energy: -65.329 flat angles C4'-P-C4' energy: -78.726 flat angles P-C4'-P energy: -44.415 tors. eta vs tors. theta energy: -80.305 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1083.146864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.146864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.522981 (E_RNA) where: Base-Base interactions energy: -766.279 where: short stacking energy: -318.455 Base-Backbone interact. energy: -1.036 local terms energy: -316.208093 where: bonds (distance) C4'-P energy: -69.144 bonds (distance) P-C4' energy: -63.460 flat angles C4'-P-C4' energy: -75.307 flat angles P-C4'-P energy: -43.830 tors. eta vs tors. theta energy: -64.467 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1619.701397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.701397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.086477 (E_RNA) where: Base-Base interactions energy: -1136.997 where: short stacking energy: -509.950 Base-Backbone interact. energy: -0.331 local terms energy: -482.758594 where: bonds (distance) C4'-P energy: -79.058 bonds (distance) P-C4' energy: -81.367 flat angles C4'-P-C4' energy: -101.937 flat angles P-C4'-P energy: -68.957 tors. eta vs tors. theta energy: -151.439 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1591.792087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.792087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.020008 (E_RNA) where: Base-Base interactions energy: -1120.119 where: short stacking energy: -490.733 Base-Backbone interact. energy: -1.241 local terms energy: -472.659979 where: bonds (distance) C4'-P energy: -81.943 bonds (distance) P-C4' energy: -80.392 flat angles C4'-P-C4' energy: -94.814 flat angles P-C4'-P energy: -64.513 tors. eta vs tors. theta energy: -150.998 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1537.243973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.243973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.732015 (E_RNA) where: Base-Base interactions energy: -1103.658 where: short stacking energy: -473.614 Base-Backbone interact. energy: -0.062 local terms energy: -434.012269 where: bonds (distance) C4'-P energy: -79.068 bonds (distance) P-C4' energy: -76.096 flat angles C4'-P-C4' energy: -93.205 flat angles P-C4'-P energy: -55.193 tors. eta vs tors. theta energy: -130.451 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1466.946215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.946215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.718171 (E_RNA) where: Base-Base interactions energy: -1052.623 where: short stacking energy: -450.103 Base-Backbone interact. energy: 2.608 local terms energy: -417.703618 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -83.725 flat angles C4'-P-C4' energy: -86.263 flat angles P-C4'-P energy: -62.948 tors. eta vs tors. theta energy: -128.247 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1452.265370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.265370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.388555 (E_RNA) where: Base-Base interactions energy: -1019.355 where: short stacking energy: -447.848 Base-Backbone interact. energy: 0.084 local terms energy: -435.117788 where: bonds (distance) C4'-P energy: -61.082 bonds (distance) P-C4' energy: -85.283 flat angles C4'-P-C4' energy: -88.990 flat angles P-C4'-P energy: -62.644 tors. eta vs tors. theta energy: -137.118 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1395.609692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.609692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.036710 (E_RNA) where: Base-Base interactions energy: -996.393 where: short stacking energy: -427.275 Base-Backbone interact. energy: -1.182 local terms energy: -399.461441 where: bonds (distance) C4'-P energy: -69.009 bonds (distance) P-C4' energy: -62.126 flat angles C4'-P-C4' energy: -88.883 flat angles P-C4'-P energy: -57.447 tors. eta vs tors. theta energy: -121.996 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1360.143728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.143728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.832091 (E_RNA) where: Base-Base interactions energy: -964.399 where: short stacking energy: -414.762 Base-Backbone interact. energy: 0.755 local terms energy: -397.188207 where: bonds (distance) C4'-P energy: -61.652 bonds (distance) P-C4' energy: -65.054 flat angles C4'-P-C4' energy: -90.715 flat angles P-C4'-P energy: -57.800 tors. eta vs tors. theta energy: -121.967 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1324.164145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.164145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.635509 (E_RNA) where: Base-Base interactions energy: -955.425 where: short stacking energy: -379.268 Base-Backbone interact. energy: -1.973 local terms energy: -368.238292 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -66.567 flat angles C4'-P-C4' energy: -79.347 flat angles P-C4'-P energy: -56.460 tors. eta vs tors. theta energy: -107.743 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1144.060503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.060503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.852926 (E_RNA) where: Base-Base interactions energy: -816.633 where: short stacking energy: -332.130 Base-Backbone interact. energy: 1.193 local terms energy: -330.413031 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -63.153 flat angles C4'-P-C4' energy: -71.389 flat angles P-C4'-P energy: -54.881 tors. eta vs tors. theta energy: -89.840 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1081.135725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.135725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.960204 (E_RNA) where: Base-Base interactions energy: -771.711 where: short stacking energy: -290.293 Base-Backbone interact. energy: -1.713 local terms energy: -308.536130 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -78.644 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -48.671 tors. eta vs tors. theta energy: -69.851 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1599.904559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.904559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.598725 (E_RNA) where: Base-Base interactions energy: -1116.911 where: short stacking energy: -489.525 Base-Backbone interact. energy: -1.251 local terms energy: -483.436667 where: bonds (distance) C4'-P energy: -81.545 bonds (distance) P-C4' energy: -79.615 flat angles C4'-P-C4' energy: -100.454 flat angles P-C4'-P energy: -73.312 tors. eta vs tors. theta energy: -148.510 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1591.770522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.770522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.940213 (E_RNA) where: Base-Base interactions energy: -1135.004 where: short stacking energy: -500.068 Base-Backbone interact. energy: -0.927 local terms energy: -457.008540 where: bonds (distance) C4'-P energy: -76.407 bonds (distance) P-C4' energy: -69.126 flat angles C4'-P-C4' energy: -95.144 flat angles P-C4'-P energy: -65.019 tors. eta vs tors. theta energy: -151.313 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1547.813236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.813236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.812312 (E_RNA) where: Base-Base interactions energy: -1109.122 where: short stacking energy: -466.360 Base-Backbone interact. energy: -0.108 local terms energy: -439.582371 where: bonds (distance) C4'-P energy: -75.768 bonds (distance) P-C4' energy: -82.442 flat angles C4'-P-C4' energy: -85.941 flat angles P-C4'-P energy: -61.480 tors. eta vs tors. theta energy: -133.952 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1499.725004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.725004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.649948 (E_RNA) where: Base-Base interactions energy: -1065.838 where: short stacking energy: -459.758 Base-Backbone interact. energy: -0.784 local terms energy: -434.027625 where: bonds (distance) C4'-P energy: -75.886 bonds (distance) P-C4' energy: -64.709 flat angles C4'-P-C4' energy: -96.030 flat angles P-C4'-P energy: -59.930 tors. eta vs tors. theta energy: -137.473 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1466.682917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.682917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.497444 (E_RNA) where: Base-Base interactions energy: -1040.300 where: short stacking energy: -445.613 Base-Backbone interact. energy: 1.363 local terms energy: -428.560830 where: bonds (distance) C4'-P energy: -71.053 bonds (distance) P-C4' energy: -79.050 flat angles C4'-P-C4' energy: -88.065 flat angles P-C4'-P energy: -54.841 tors. eta vs tors. theta energy: -135.551 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1360.122577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.122577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.667151 (E_RNA) where: Base-Base interactions energy: -977.042 where: short stacking energy: -423.474 Base-Backbone interact. energy: -0.694 local terms energy: -383.931269 where: bonds (distance) C4'-P energy: -73.259 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -73.783 flat angles P-C4'-P energy: -53.176 tors. eta vs tors. theta energy: -127.024 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1398.595749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.595749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.426928 (E_RNA) where: Base-Base interactions energy: -995.449 where: short stacking energy: -445.729 Base-Backbone interact. energy: -0.412 local terms energy: -404.566247 where: bonds (distance) C4'-P energy: -71.837 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -80.151 flat angles P-C4'-P energy: -50.183 tors. eta vs tors. theta energy: -137.171 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1316.079068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.079068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.537704 (E_RNA) where: Base-Base interactions energy: -910.733 where: short stacking energy: -374.213 Base-Backbone interact. energy: -1.014 local terms energy: -405.791132 where: bonds (distance) C4'-P energy: -79.900 bonds (distance) P-C4' energy: -72.187 flat angles C4'-P-C4' energy: -87.404 flat angles P-C4'-P energy: -52.979 tors. eta vs tors. theta energy: -113.321 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1164.820451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.820451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.354132 (E_RNA) where: Base-Base interactions energy: -799.146 where: short stacking energy: -348.735 Base-Backbone interact. energy: 3.079 local terms energy: -371.287382 where: bonds (distance) C4'-P energy: -67.615 bonds (distance) P-C4' energy: -70.345 flat angles C4'-P-C4' energy: -78.337 flat angles P-C4'-P energy: -49.995 tors. eta vs tors. theta energy: -104.996 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1096.683782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.683782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.204594 (E_RNA) where: Base-Base interactions energy: -774.979 where: short stacking energy: -329.257 Base-Backbone interact. energy: -3.247 local terms energy: -318.979242 where: bonds (distance) C4'-P energy: -67.021 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -74.111 flat angles P-C4'-P energy: -43.749 tors. eta vs tors. theta energy: -78.162 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1598.654663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.654663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.365043 (E_RNA) where: Base-Base interactions energy: -1129.418 where: short stacking energy: -486.984 Base-Backbone interact. energy: -0.215 local terms energy: -470.732400 where: bonds (distance) C4'-P energy: -70.458 bonds (distance) P-C4' energy: -88.589 flat angles C4'-P-C4' energy: -101.151 flat angles P-C4'-P energy: -65.729 tors. eta vs tors. theta energy: -144.806 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1581.307016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.307016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.928708 (E_RNA) where: Base-Base interactions energy: -1119.085 where: short stacking energy: -502.713 Base-Backbone interact. energy: -2.642 local terms energy: -460.202005 where: bonds (distance) C4'-P energy: -76.318 bonds (distance) P-C4' energy: -78.539 flat angles C4'-P-C4' energy: -90.194 flat angles P-C4'-P energy: -63.080 tors. eta vs tors. theta energy: -152.070 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1548.144576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.144576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.606647 (E_RNA) where: Base-Base interactions energy: -1121.254 where: short stacking energy: -468.838 Base-Backbone interact. energy: 1.884 local terms energy: -429.235802 where: bonds (distance) C4'-P energy: -77.752 bonds (distance) P-C4' energy: -68.273 flat angles C4'-P-C4' energy: -91.746 flat angles P-C4'-P energy: -57.376 tors. eta vs tors. theta energy: -134.089 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1455.824421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.824421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.061100 (E_RNA) where: Base-Base interactions energy: -1034.781 where: short stacking energy: -456.407 Base-Backbone interact. energy: -0.251 local terms energy: -422.029796 where: bonds (distance) C4'-P energy: -67.851 bonds (distance) P-C4' energy: -76.924 flat angles C4'-P-C4' energy: -86.754 flat angles P-C4'-P energy: -56.315 tors. eta vs tors. theta energy: -134.185 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1442.872716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.872716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.492229 (E_RNA) where: Base-Base interactions energy: -1026.594 where: short stacking energy: -434.667 Base-Backbone interact. energy: -0.219 local terms energy: -417.678982 where: bonds (distance) C4'-P energy: -57.991 bonds (distance) P-C4' energy: -76.391 flat angles C4'-P-C4' energy: -93.428 flat angles P-C4'-P energy: -61.670 tors. eta vs tors. theta energy: -128.199 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1398.011348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.011348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.992846 (E_RNA) where: Base-Base interactions energy: -1000.839 where: short stacking energy: -427.074 Base-Backbone interact. energy: -1.354 local terms energy: -397.799992 where: bonds (distance) C4'-P energy: -80.929 bonds (distance) P-C4' energy: -67.181 flat angles C4'-P-C4' energy: -68.927 flat angles P-C4'-P energy: -49.739 tors. eta vs tors. theta energy: -131.023 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1327.774894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.774894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.971916 (E_RNA) where: Base-Base interactions energy: -952.211 where: short stacking energy: -413.068 Base-Backbone interact. energy: -1.750 local terms energy: -376.010560 where: bonds (distance) C4'-P energy: -66.277 bonds (distance) P-C4' energy: -57.384 flat angles C4'-P-C4' energy: -88.577 flat angles P-C4'-P energy: -49.781 tors. eta vs tors. theta energy: -113.991 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. 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: -1309.861928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.861928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.198597 (E_RNA) where: Base-Base interactions energy: -952.281 where: short stacking energy: -395.555 Base-Backbone interact. energy: -2.006 local terms energy: -355.911846 where: bonds (distance) C4'-P energy: -67.927 bonds (distance) P-C4' energy: -71.552 flat angles C4'-P-C4' energy: -73.770 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -99.500 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1166.100719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.100719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.155173 (E_RNA) where: Base-Base interactions energy: -817.879 where: short stacking energy: -349.062 Base-Backbone interact. energy: -1.430 local terms energy: -347.846931 where: bonds (distance) C4'-P energy: -68.621 bonds (distance) P-C4' energy: -64.093 flat angles C4'-P-C4' energy: -66.214 flat angles P-C4'-P energy: -58.091 tors. eta vs tors. theta energy: -90.828 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1104.918373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.918373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.213449 (E_RNA) where: Base-Base interactions energy: -794.817 where: short stacking energy: -327.356 Base-Backbone interact. energy: -0.938 local terms energy: -310.457614 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -72.185 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -81.693 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1611.201871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.201871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.651127 (E_RNA) where: Base-Base interactions energy: -1146.336 where: short stacking energy: -490.874 Base-Backbone interact. energy: -1.063 local terms energy: -465.252695 where: bonds (distance) C4'-P energy: -78.317 bonds (distance) P-C4' energy: -78.163 flat angles C4'-P-C4' energy: -88.807 flat angles P-C4'-P energy: -69.110 tors. eta vs tors. theta energy: -150.855 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1572.104063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.104063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.568704 (E_RNA) where: Base-Base interactions energy: -1117.512 where: short stacking energy: -481.025 Base-Backbone interact. energy: -0.701 local terms energy: -454.355313 where: bonds (distance) C4'-P energy: -75.487 bonds (distance) P-C4' energy: -76.538 flat angles C4'-P-C4' energy: -85.905 flat angles P-C4'-P energy: -69.252 tors. eta vs tors. theta energy: -147.174 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1539.883315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.883315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.610573 (E_RNA) where: Base-Base interactions energy: -1100.684 where: short stacking energy: -473.058 Base-Backbone interact. energy: 0.206 local terms energy: -440.133260 where: bonds (distance) C4'-P energy: -67.039 bonds (distance) P-C4' energy: -73.692 flat angles C4'-P-C4' energy: -95.768 flat angles P-C4'-P energy: -60.625 tors. eta vs tors. theta energy: -143.009 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1447.595608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.595608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.383784 (E_RNA) where: Base-Base interactions energy: -1029.438 where: short stacking energy: -438.449 Base-Backbone interact. energy: -1.337 local terms energy: -417.608660 where: bonds (distance) C4'-P energy: -60.716 bonds (distance) P-C4' energy: -75.777 flat angles C4'-P-C4' energy: -91.887 flat angles P-C4'-P energy: -60.737 tors. eta vs tors. theta energy: -128.491 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1457.770902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.770902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.742906 (E_RNA) where: Base-Base interactions energy: -1042.960 where: short stacking energy: -453.031 Base-Backbone interact. energy: -2.232 local terms energy: -414.551238 where: bonds (distance) C4'-P energy: -59.492 bonds (distance) P-C4' energy: -72.137 flat angles C4'-P-C4' energy: -90.360 flat angles P-C4'-P energy: -51.541 tors. eta vs tors. theta energy: -141.021 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1408.513938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.513938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.792738 (E_RNA) where: Base-Base interactions energy: -987.942 where: short stacking energy: -420.560 Base-Backbone interact. energy: -0.669 local terms energy: -421.181832 where: bonds (distance) C4'-P energy: -71.543 bonds (distance) P-C4' energy: -64.681 flat angles C4'-P-C4' energy: -89.675 flat angles P-C4'-P energy: -60.695 tors. eta vs tors. theta energy: -134.587 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1310.853576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.853576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.099016 (E_RNA) where: Base-Base interactions energy: -951.796 where: short stacking energy: -399.775 Base-Backbone interact. energy: -0.092 local terms energy: -361.211509 where: bonds (distance) C4'-P energy: -67.589 bonds (distance) P-C4' energy: -69.061 flat angles C4'-P-C4' energy: -80.016 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -109.649 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1299.210734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.210734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.915340 (E_RNA) where: Base-Base interactions energy: -924.020 where: short stacking energy: -384.920 Base-Backbone interact. energy: -1.578 local terms energy: -374.317873 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -72.785 flat angles C4'-P-C4' energy: -81.853 flat angles P-C4'-P energy: -59.323 tors. eta vs tors. theta energy: -102.446 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1161.166719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.166719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.618003 (E_RNA) where: Base-Base interactions energy: -833.698 where: short stacking energy: -369.771 Base-Backbone interact. energy: -1.010 local terms energy: -326.910521 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -64.796 flat angles C4'-P-C4' energy: -66.144 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -95.687 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1070.651915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.651915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.018742 (E_RNA) where: Base-Base interactions energy: -724.109 where: short stacking energy: -299.937 Base-Backbone interact. energy: -2.578 local terms energy: -345.331147 where: bonds (distance) C4'-P energy: -79.515 bonds (distance) P-C4' energy: -77.087 flat angles C4'-P-C4' energy: -78.829 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -70.553 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1596.068466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.068466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.418579 (E_RNA) where: Base-Base interactions energy: -1125.893 where: short stacking energy: -505.012 Base-Backbone interact. energy: -0.109 local terms energy: -470.416461 where: bonds (distance) C4'-P energy: -73.126 bonds (distance) P-C4' energy: -83.826 flat angles C4'-P-C4' energy: -94.841 flat angles P-C4'-P energy: -67.935 tors. eta vs tors. theta energy: -150.689 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1575.624208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.624208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.101979 (E_RNA) where: Base-Base interactions energy: -1133.622 where: short stacking energy: -491.840 Base-Backbone interact. energy: -0.782 local terms energy: -441.698015 where: bonds (distance) C4'-P energy: -78.686 bonds (distance) P-C4' energy: -73.267 flat angles C4'-P-C4' energy: -90.927 flat angles P-C4'-P energy: -55.912 tors. eta vs tors. theta energy: -142.907 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1545.616867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.616867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.239100 (E_RNA) where: Base-Base interactions energy: -1103.555 where: short stacking energy: -459.962 Base-Backbone interact. energy: -3.250 local terms energy: -439.433920 where: bonds (distance) C4'-P energy: -73.880 bonds (distance) P-C4' energy: -75.869 flat angles C4'-P-C4' energy: -85.188 flat angles P-C4'-P energy: -64.420 tors. eta vs tors. theta energy: -140.077 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1490.185200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.185200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.412149 (E_RNA) where: Base-Base interactions energy: -1067.460 where: short stacking energy: -457.551 Base-Backbone interact. energy: -1.526 local terms energy: -424.425792 where: bonds (distance) C4'-P energy: -73.965 bonds (distance) P-C4' energy: -74.336 flat angles C4'-P-C4' energy: -86.053 flat angles P-C4'-P energy: -58.364 tors. eta vs tors. theta energy: -131.709 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1461.572089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.572089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.819326 (E_RNA) where: Base-Base interactions energy: -1027.300 where: short stacking energy: -454.665 Base-Backbone interact. energy: -2.377 local terms energy: -432.142961 where: bonds (distance) C4'-P energy: -71.439 bonds (distance) P-C4' energy: -76.559 flat angles C4'-P-C4' energy: -90.638 flat angles P-C4'-P energy: -60.001 tors. eta vs tors. theta energy: -133.506 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1360.939585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.939585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.467552 (E_RNA) where: Base-Base interactions energy: -960.109 where: short stacking energy: -400.168 Base-Backbone interact. energy: -0.045 local terms energy: -402.313366 where: bonds (distance) C4'-P energy: -73.462 bonds (distance) P-C4' energy: -68.486 flat angles C4'-P-C4' energy: -75.612 flat angles P-C4'-P energy: -66.047 tors. eta vs tors. theta energy: -118.706 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1357.878747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.878747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.446678 (E_RNA) where: Base-Base interactions energy: -983.532 where: short stacking energy: -423.316 Base-Backbone interact. energy: 2.439 local terms energy: -378.352786 where: bonds (distance) C4'-P energy: -58.862 bonds (distance) P-C4' energy: -60.188 flat angles C4'-P-C4' energy: -68.228 flat angles P-C4'-P energy: -58.639 tors. eta vs tors. theta energy: -132.436 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1301.302658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.302658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.021894 (E_RNA) where: Base-Base interactions energy: -924.866 where: short stacking energy: -386.838 Base-Backbone interact. energy: -0.708 local terms energy: -376.448464 where: bonds (distance) C4'-P energy: -65.224 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -82.273 flat angles P-C4'-P energy: -61.173 tors. eta vs tors. theta energy: -114.091 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1154.724352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.724352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.813338 (E_RNA) where: Base-Base interactions energy: -802.505 where: short stacking energy: -355.869 Base-Backbone interact. energy: 7.090 local terms energy: -360.398446 where: bonds (distance) C4'-P energy: -58.197 bonds (distance) P-C4' energy: -61.766 flat angles C4'-P-C4' energy: -85.985 flat angles P-C4'-P energy: -47.774 tors. eta vs tors. theta energy: -106.677 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1100.082017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.082017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.899715 (E_RNA) where: Base-Base interactions energy: -788.387 where: short stacking energy: -327.419 Base-Backbone interact. energy: -1.039 local terms energy: -311.472947 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -51.346 tors. eta vs tors. theta energy: -84.580 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1609.920787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.920787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.614075 (E_RNA) where: Base-Base interactions energy: -1147.435 where: short stacking energy: -507.246 Base-Backbone interact. energy: -0.595 local terms energy: -462.583667 where: bonds (distance) C4'-P energy: -82.136 bonds (distance) P-C4' energy: -78.624 flat angles C4'-P-C4' energy: -88.403 flat angles P-C4'-P energy: -65.307 tors. eta vs tors. theta energy: -148.114 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1583.184019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.184019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.548530 (E_RNA) where: Base-Base interactions energy: -1136.356 where: short stacking energy: -503.334 Base-Backbone interact. energy: -1.361 local terms energy: -445.831841 where: bonds (distance) C4'-P energy: -72.497 bonds (distance) P-C4' energy: -69.885 flat angles C4'-P-C4' energy: -85.632 flat angles P-C4'-P energy: -67.242 tors. eta vs tors. theta energy: -150.576 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1546.703098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.703098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.216733 (E_RNA) where: Base-Base interactions energy: -1113.141 where: short stacking energy: -470.497 Base-Backbone interact. energy: -0.870 local terms energy: -433.205643 where: bonds (distance) C4'-P energy: -71.613 bonds (distance) P-C4' energy: -74.925 flat angles C4'-P-C4' energy: -93.855 flat angles P-C4'-P energy: -53.196 tors. eta vs tors. theta energy: -139.616 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1498.616987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.616987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.076588 (E_RNA) where: Base-Base interactions energy: -1075.183 where: short stacking energy: -459.010 Base-Backbone interact. energy: -1.677 local terms energy: -424.216683 where: bonds (distance) C4'-P energy: -75.703 bonds (distance) P-C4' energy: -74.671 flat angles C4'-P-C4' energy: -84.410 flat angles P-C4'-P energy: -60.270 tors. eta vs tors. theta energy: -129.164 Dist. restrs. and SS energy: 2.460 (S_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: -1486.508730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.508730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.301718 (E_RNA) where: Base-Base interactions energy: -1040.324 where: short stacking energy: -465.717 Base-Backbone interact. energy: -1.082 local terms energy: -445.895507 where: bonds (distance) C4'-P energy: -75.563 bonds (distance) P-C4' energy: -76.213 flat angles C4'-P-C4' energy: -96.403 flat angles P-C4'-P energy: -58.612 tors. eta vs tors. theta energy: -139.105 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1387.082436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.082436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.865403 (E_RNA) where: Base-Base interactions energy: -970.257 where: short stacking energy: -425.853 Base-Backbone interact. energy: -1.581 local terms energy: -418.027003 where: bonds (distance) C4'-P energy: -71.200 bonds (distance) P-C4' energy: -79.622 flat angles C4'-P-C4' energy: -82.153 flat angles P-C4'-P energy: -58.800 tors. eta vs tors. theta energy: -126.252 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1320.339742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.339742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.651201 (E_RNA) where: Base-Base interactions energy: -944.181 where: short stacking energy: -397.770 Base-Backbone interact. energy: -2.076 local terms energy: -374.394072 where: bonds (distance) C4'-P energy: -65.229 bonds (distance) P-C4' energy: -67.064 flat angles C4'-P-C4' energy: -78.591 flat angles P-C4'-P energy: -56.245 tors. eta vs tors. theta energy: -107.265 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1359.050176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.050176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.380396 (E_RNA) where: Base-Base interactions energy: -957.160 where: short stacking energy: -396.895 Base-Backbone interact. energy: 1.356 local terms energy: -405.576287 where: bonds (distance) C4'-P energy: -79.355 bonds (distance) P-C4' energy: -73.018 flat angles C4'-P-C4' energy: -71.868 flat angles P-C4'-P energy: -54.901 tors. eta vs tors. theta energy: -126.434 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1177.261608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.261608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.956672 (E_RNA) where: Base-Base interactions energy: -823.565 where: short stacking energy: -367.380 Base-Backbone interact. energy: -1.524 local terms energy: -352.867954 where: bonds (distance) C4'-P energy: -62.949 bonds (distance) P-C4' energy: -57.807 flat angles C4'-P-C4' energy: -78.789 flat angles P-C4'-P energy: -53.916 tors. eta vs tors. theta energy: -99.406 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1105.747316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.747316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.229790 (E_RNA) where: Base-Base interactions energy: -796.998 where: short stacking energy: -328.559 Base-Backbone interact. energy: -0.183 local terms energy: -310.049316 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -71.537 flat angles C4'-P-C4' energy: -68.100 flat angles P-C4'-P energy: -45.860 tors. eta vs tors. theta energy: -82.495 Dist. restrs. and SS energy: 1.482 (S_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: -1604.827441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.827441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.304919 (E_RNA) where: Base-Base interactions energy: -1131.940 where: short stacking energy: -494.264 Base-Backbone interact. energy: -0.439 local terms energy: -472.926000 where: bonds (distance) C4'-P energy: -79.143 bonds (distance) P-C4' energy: -82.974 flat angles C4'-P-C4' energy: -96.092 flat angles P-C4'-P energy: -66.255 tors. eta vs tors. theta energy: -148.462 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1583.316398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.316398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.029809 (E_RNA) where: Base-Base interactions energy: -1114.300 where: short stacking energy: -480.206 Base-Backbone interact. energy: -2.364 local terms energy: -468.366275 where: bonds (distance) C4'-P energy: -87.529 bonds (distance) P-C4' energy: -67.421 flat angles C4'-P-C4' energy: -92.063 flat angles P-C4'-P energy: -71.333 tors. eta vs tors. theta energy: -150.020 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1530.962789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.962789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.272702 (E_RNA) where: Base-Base interactions energy: -1098.859 where: short stacking energy: -468.937 Base-Backbone interact. energy: -1.397 local terms energy: -431.017217 where: bonds (distance) C4'-P energy: -65.434 bonds (distance) P-C4' energy: -79.126 flat angles C4'-P-C4' energy: -89.989 flat angles P-C4'-P energy: -63.638 tors. eta vs tors. theta energy: -132.831 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1472.108883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.108883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.846188 (E_RNA) where: Base-Base interactions energy: -1040.926 where: short stacking energy: -447.785 Base-Backbone interact. energy: -0.915 local terms energy: -431.004947 where: bonds (distance) C4'-P energy: -62.747 bonds (distance) P-C4' energy: -82.062 flat angles C4'-P-C4' energy: -88.710 flat angles P-C4'-P energy: -63.038 tors. eta vs tors. theta energy: -134.446 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1485.694180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.694180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.541326 (E_RNA) where: Base-Base interactions energy: -1055.050 where: short stacking energy: -463.768 Base-Backbone interact. energy: -0.125 local terms energy: -432.366026 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -77.687 flat angles C4'-P-C4' energy: -91.480 flat angles P-C4'-P energy: -60.567 tors. eta vs tors. theta energy: -141.770 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1379.099846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.099846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.962268 (E_RNA) where: Base-Base interactions energy: -978.301 where: short stacking energy: -423.928 Base-Backbone interact. energy: -1.494 local terms energy: -400.167257 where: bonds (distance) C4'-P energy: -70.977 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -85.719 flat angles P-C4'-P energy: -58.434 tors. eta vs tors. theta energy: -115.656 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1303.010883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.010883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.466154 (E_RNA) where: Base-Base interactions energy: -920.851 where: short stacking energy: -387.501 Base-Backbone interact. energy: -2.817 local terms energy: -379.798412 where: bonds (distance) C4'-P energy: -57.168 bonds (distance) P-C4' energy: -76.133 flat angles C4'-P-C4' energy: -81.480 flat angles P-C4'-P energy: -52.540 tors. eta vs tors. theta energy: -112.478 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1311.069852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.069852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.984359 (E_RNA) where: Base-Base interactions energy: -913.065 where: short stacking energy: -395.331 Base-Backbone interact. energy: 0.347 local terms energy: -401.267005 where: bonds (distance) C4'-P energy: -72.903 bonds (distance) P-C4' energy: -66.583 flat angles C4'-P-C4' energy: -90.494 flat angles P-C4'-P energy: -49.866 tors. eta vs tors. theta energy: -121.423 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1225.740867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.740867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.217043 (E_RNA) where: Base-Base interactions energy: -886.094 where: short stacking energy: -377.755 Base-Backbone interact. energy: -1.112 local terms energy: -339.010145 where: bonds (distance) C4'-P energy: -59.395 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -73.287 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -113.314 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1108.003021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.003021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.496625 (E_RNA) where: Base-Base interactions energy: -774.290 where: short stacking energy: -332.620 Base-Backbone interact. energy: -1.171 local terms energy: -335.035106 where: bonds (distance) C4'-P energy: -66.516 bonds (distance) P-C4' energy: -71.215 flat angles C4'-P-C4' energy: -62.337 flat angles P-C4'-P energy: -47.711 tors. eta vs tors. theta energy: -87.256 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1609.932064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.932064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.986324 (E_RNA) where: Base-Base interactions energy: -1133.019 where: short stacking energy: -502.495 Base-Backbone interact. energy: -0.019 local terms energy: -477.948141 where: bonds (distance) C4'-P energy: -88.000 bonds (distance) P-C4' energy: -82.400 flat angles C4'-P-C4' energy: -90.779 flat angles P-C4'-P energy: -64.734 tors. eta vs tors. theta energy: -152.035 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1582.490195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.490195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.737803 (E_RNA) where: Base-Base interactions energy: -1123.657 where: short stacking energy: -487.119 Base-Backbone interact. energy: -1.055 local terms energy: -459.025885 where: bonds (distance) C4'-P energy: -74.388 bonds (distance) P-C4' energy: -85.712 flat angles C4'-P-C4' energy: -83.338 flat angles P-C4'-P energy: -67.881 tors. eta vs tors. theta energy: -147.707 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1533.503422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.503422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.290239 (E_RNA) where: Base-Base interactions energy: -1111.306 where: short stacking energy: -478.496 Base-Backbone interact. energy: -2.151 local terms energy: -420.832954 where: bonds (distance) C4'-P energy: -78.483 bonds (distance) P-C4' energy: -67.107 flat angles C4'-P-C4' energy: -89.879 flat angles P-C4'-P energy: -52.868 tors. eta vs tors. theta energy: -132.496 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1483.090782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.090782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.726059 (E_RNA) where: Base-Base interactions energy: -1058.464 where: short stacking energy: -453.353 Base-Backbone interact. energy: 0.880 local terms energy: -426.142721 where: bonds (distance) C4'-P energy: -66.640 bonds (distance) P-C4' energy: -71.066 flat angles C4'-P-C4' energy: -91.952 flat angles P-C4'-P energy: -61.347 tors. eta vs tors. theta energy: -135.138 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1456.646870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.646870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.650926 (E_RNA) where: Base-Base interactions energy: -1022.954 where: short stacking energy: -431.184 Base-Backbone interact. energy: -1.661 local terms energy: -434.035233 where: bonds (distance) C4'-P energy: -76.690 bonds (distance) P-C4' energy: -85.377 flat angles C4'-P-C4' energy: -86.866 flat angles P-C4'-P energy: -58.723 tors. eta vs tors. theta energy: -126.379 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1392.805985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.805985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.810561 (E_RNA) where: Base-Base interactions energy: -994.581 where: short stacking energy: -448.900 Base-Backbone interact. energy: -0.129 local terms energy: -400.100582 where: bonds (distance) C4'-P energy: -64.989 bonds (distance) P-C4' energy: -73.039 flat angles C4'-P-C4' energy: -79.690 flat angles P-C4'-P energy: -61.079 tors. eta vs tors. theta energy: -121.304 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1347.000127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.000127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.359365 (E_RNA) where: Base-Base interactions energy: -943.216 where: short stacking energy: -416.727 Base-Backbone interact. energy: 1.035 local terms energy: -406.177872 where: bonds (distance) C4'-P energy: -60.950 bonds (distance) P-C4' energy: -78.412 flat angles C4'-P-C4' energy: -85.025 flat angles P-C4'-P energy: -67.742 tors. eta vs tors. theta energy: -114.049 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1284.085812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.085812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.031080 (E_RNA) where: Base-Base interactions energy: -915.776 where: short stacking energy: -376.220 Base-Backbone interact. energy: -1.676 local terms energy: -367.579388 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -64.812 flat angles C4'-P-C4' energy: -83.438 flat angles P-C4'-P energy: -59.952 tors. eta vs tors. theta energy: -104.632 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1188.845081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.845081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.025243 (E_RNA) where: Base-Base interactions energy: -830.588 where: short stacking energy: -355.952 Base-Backbone interact. energy: 5.102 local terms energy: -366.540020 where: bonds (distance) C4'-P energy: -59.845 bonds (distance) P-C4' energy: -82.226 flat angles C4'-P-C4' energy: -80.318 flat angles P-C4'-P energy: -52.573 tors. eta vs tors. theta energy: -91.578 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1062.609508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.609508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.401867 (E_RNA) where: Base-Base interactions energy: -752.837 where: short stacking energy: -316.262 Base-Backbone interact. energy: -0.381 local terms energy: -310.183820 where: bonds (distance) C4'-P energy: -64.907 bonds (distance) P-C4' energy: -61.269 flat angles C4'-P-C4' energy: -61.977 flat angles P-C4'-P energy: -51.066 tors. eta vs tors. theta energy: -70.964 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1615.400890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.400890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.938285 (E_RNA) where: Base-Base interactions energy: -1139.522 where: short stacking energy: -493.797 Base-Backbone interact. energy: -1.233 local terms energy: -476.182957 where: bonds (distance) C4'-P energy: -70.931 bonds (distance) P-C4' energy: -78.454 flat angles C4'-P-C4' energy: -100.802 flat angles P-C4'-P energy: -67.911 tors. eta vs tors. theta energy: -158.085 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1578.922770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.922770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.851431 (E_RNA) where: Base-Base interactions energy: -1128.321 where: short stacking energy: -458.616 Base-Backbone interact. energy: -2.226 local terms energy: -449.304796 where: bonds (distance) C4'-P energy: -73.548 bonds (distance) P-C4' energy: -82.827 flat angles C4'-P-C4' energy: -94.171 flat angles P-C4'-P energy: -62.830 tors. eta vs tors. theta energy: -135.928 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1545.773707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.773707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.261047 (E_RNA) where: Base-Base interactions energy: -1099.280 where: short stacking energy: -478.471 Base-Backbone interact. energy: 0.334 local terms energy: -448.314233 where: bonds (distance) C4'-P energy: -74.286 bonds (distance) P-C4' energy: -79.392 flat angles C4'-P-C4' energy: -87.942 flat angles P-C4'-P energy: -61.044 tors. eta vs tors. theta energy: -145.651 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1479.745775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.745775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.874486 (E_RNA) where: Base-Base interactions energy: -1057.060 where: short stacking energy: -458.875 Base-Backbone interact. energy: -1.121 local terms energy: -422.694195 where: bonds (distance) C4'-P energy: -66.190 bonds (distance) P-C4' energy: -73.595 flat angles C4'-P-C4' energy: -91.163 flat angles P-C4'-P energy: -62.524 tors. eta vs tors. theta energy: -129.223 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1436.070820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.070820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.616045 (E_RNA) where: Base-Base interactions energy: -1005.284 where: short stacking energy: -427.824 Base-Backbone interact. energy: -0.769 local terms energy: -431.563207 where: bonds (distance) C4'-P energy: -73.178 bonds (distance) P-C4' energy: -87.199 flat angles C4'-P-C4' energy: -84.448 flat angles P-C4'-P energy: -60.517 tors. eta vs tors. theta energy: -126.221 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1440.497425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.497425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.388417 (E_RNA) where: Base-Base interactions energy: -1021.865 where: short stacking energy: -441.875 Base-Backbone interact. energy: -2.210 local terms energy: -418.313379 where: bonds (distance) C4'-P energy: -64.496 bonds (distance) P-C4' energy: -76.455 flat angles C4'-P-C4' energy: -88.300 flat angles P-C4'-P energy: -58.967 tors. eta vs tors. theta energy: -130.095 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1323.592491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.592491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.450172 (E_RNA) where: Base-Base interactions energy: -931.159 where: short stacking energy: -394.483 Base-Backbone interact. energy: -1.542 local terms energy: -392.750062 where: bonds (distance) C4'-P energy: -73.350 bonds (distance) P-C4' energy: -74.922 flat angles C4'-P-C4' energy: -81.922 flat angles P-C4'-P energy: -44.644 tors. eta vs tors. theta energy: -117.911 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1312.919941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.919941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.562924 (E_RNA) where: Base-Base interactions energy: -953.551 where: short stacking energy: -405.415 Base-Backbone interact. energy: -2.175 local terms energy: -358.837171 where: bonds (distance) C4'-P energy: -62.280 bonds (distance) P-C4' energy: -57.967 flat angles C4'-P-C4' energy: -79.421 flat angles P-C4'-P energy: -47.869 tors. eta vs tors. theta energy: -111.300 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1148.003429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.003429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.277959 (E_RNA) where: Base-Base interactions energy: -812.977 where: short stacking energy: -371.315 Base-Backbone interact. energy: 0.661 local terms energy: -337.961816 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -66.484 flat angles C4'-P-C4' energy: -72.356 flat angles P-C4'-P energy: -47.640 tors. eta vs tors. theta energy: -100.665 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1087.782458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.782458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.052872 (E_RNA) where: Base-Base interactions energy: -802.826 where: short stacking energy: -334.816 Base-Backbone interact. energy: 0.298 local terms energy: -286.524107 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -60.736 flat angles C4'-P-C4' energy: -69.587 flat angles P-C4'-P energy: -47.832 tors. eta vs tors. theta energy: -78.467 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1584.421533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.421533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.102077 (E_RNA) where: Base-Base interactions energy: -1141.419 where: short stacking energy: -475.126 Base-Backbone interact. energy: -0.507 local terms energy: -443.176358 where: bonds (distance) C4'-P energy: -71.710 bonds (distance) P-C4' energy: -75.949 flat angles C4'-P-C4' energy: -95.101 flat angles P-C4'-P energy: -67.728 tors. eta vs tors. theta energy: -132.687 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1589.941744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.941744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.996596 (E_RNA) where: Base-Base interactions energy: -1122.670 where: short stacking energy: -506.780 Base-Backbone interact. energy: 1.228 local terms energy: -469.553933 where: bonds (distance) C4'-P energy: -84.039 bonds (distance) P-C4' energy: -81.208 flat angles C4'-P-C4' energy: -93.549 flat angles P-C4'-P energy: -63.481 tors. eta vs tors. theta energy: -147.277 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1553.917191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.917191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.190580 (E_RNA) where: Base-Base interactions energy: -1110.242 where: short stacking energy: -485.761 Base-Backbone interact. energy: -0.994 local terms energy: -443.954732 where: bonds (distance) C4'-P energy: -68.512 bonds (distance) P-C4' energy: -72.785 flat angles C4'-P-C4' energy: -88.286 flat angles P-C4'-P energy: -64.957 tors. eta vs tors. theta energy: -149.414 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1476.171071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.171071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.849829 (E_RNA) where: Base-Base interactions energy: -1059.665 where: short stacking energy: -446.702 Base-Backbone interact. energy: -1.606 local terms energy: -415.578561 where: bonds (distance) C4'-P energy: -66.154 bonds (distance) P-C4' energy: -77.340 flat angles C4'-P-C4' energy: -90.637 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -135.389 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1474.749872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.749872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.247279 (E_RNA) where: Base-Base interactions energy: -1049.510 where: short stacking energy: -463.055 Base-Backbone interact. energy: -0.212 local terms energy: -426.525532 where: bonds (distance) C4'-P energy: -68.620 bonds (distance) P-C4' energy: -75.575 flat angles C4'-P-C4' energy: -77.262 flat angles P-C4'-P energy: -66.558 tors. eta vs tors. theta energy: -138.511 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1423.230076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.230076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.163722 (E_RNA) where: Base-Base interactions energy: -992.311 where: short stacking energy: -429.953 Base-Backbone interact. energy: 0.601 local terms energy: -433.454335 where: bonds (distance) C4'-P energy: -73.336 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -94.843 flat angles P-C4'-P energy: -61.040 tors. eta vs tors. theta energy: -133.558 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1390.091908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.091908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.448584 (E_RNA) where: Base-Base interactions energy: -977.229 where: short stacking energy: -437.437 Base-Backbone interact. energy: -0.312 local terms energy: -412.907180 where: bonds (distance) C4'-P energy: -70.007 bonds (distance) P-C4' energy: -74.301 flat angles C4'-P-C4' energy: -86.869 flat angles P-C4'-P energy: -62.990 tors. eta vs tors. theta energy: -118.740 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1314.635592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.635592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.247383 (E_RNA) where: Base-Base interactions energy: -936.684 where: short stacking energy: -383.568 Base-Backbone interact. energy: -0.154 local terms energy: -379.409031 where: bonds (distance) C4'-P energy: -81.323 bonds (distance) P-C4' energy: -57.594 flat angles C4'-P-C4' energy: -72.718 flat angles P-C4'-P energy: -60.462 tors. eta vs tors. theta energy: -107.312 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1091.408135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.408135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.894013 (E_RNA) where: Base-Base interactions energy: -772.070 where: short stacking energy: -325.260 Base-Backbone interact. energy: -0.906 local terms energy: -320.917220 where: bonds (distance) C4'-P energy: -60.339 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -73.837 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -92.687 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1100.954466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.954466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.908328 (E_RNA) where: Base-Base interactions energy: -754.835 where: short stacking energy: -302.132 Base-Backbone interact. energy: -1.522 local terms energy: -346.551998 where: bonds (distance) C4'-P energy: -68.124 bonds (distance) P-C4' energy: -66.687 flat angles C4'-P-C4' energy: -80.755 flat angles P-C4'-P energy: -49.983 tors. eta vs tors. theta energy: -81.002 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1592.121653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.121653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.406594 (E_RNA) where: Base-Base interactions energy: -1132.607 where: short stacking energy: -475.141 Base-Backbone interact. energy: -2.604 local terms energy: -457.195378 where: bonds (distance) C4'-P energy: -85.881 bonds (distance) P-C4' energy: -86.799 flat angles C4'-P-C4' energy: -86.917 flat angles P-C4'-P energy: -66.418 tors. eta vs tors. theta energy: -131.180 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1546.131170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.131170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.679599 (E_RNA) where: Base-Base interactions energy: -1097.987 where: short stacking energy: -470.813 Base-Backbone interact. energy: -1.140 local terms energy: -448.552855 where: bonds (distance) C4'-P energy: -71.502 bonds (distance) P-C4' energy: -79.820 flat angles C4'-P-C4' energy: -96.080 flat angles P-C4'-P energy: -55.040 tors. eta vs tors. theta energy: -146.111 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1562.097099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.097099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.418763 (E_RNA) where: Base-Base interactions energy: -1102.980 where: short stacking energy: -481.916 Base-Backbone interact. energy: -2.672 local terms energy: -458.766638 where: bonds (distance) C4'-P energy: -80.743 bonds (distance) P-C4' energy: -73.896 flat angles C4'-P-C4' energy: -90.906 flat angles P-C4'-P energy: -66.422 tors. eta vs tors. theta energy: -146.800 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1488.316304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.316304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.090777 (E_RNA) where: Base-Base interactions energy: -1059.992 where: short stacking energy: -472.255 Base-Backbone interact. energy: -1.291 local terms energy: -427.807075 where: bonds (distance) C4'-P energy: -71.758 bonds (distance) P-C4' energy: -67.748 flat angles C4'-P-C4' energy: -98.493 flat angles P-C4'-P energy: -56.389 tors. eta vs tors. theta energy: -133.418 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1453.079416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.079416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.677755 (E_RNA) where: Base-Base interactions energy: -1032.326 where: short stacking energy: -458.964 Base-Backbone interact. energy: -3.845 local terms energy: -418.506111 where: bonds (distance) C4'-P energy: -74.546 bonds (distance) P-C4' energy: -63.830 flat angles C4'-P-C4' energy: -82.678 flat angles P-C4'-P energy: -62.026 tors. eta vs tors. theta energy: -135.427 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1419.649874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.649874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.599662 (E_RNA) where: Base-Base interactions energy: -1007.566 where: short stacking energy: -446.534 Base-Backbone interact. energy: -0.123 local terms energy: -413.910909 where: bonds (distance) C4'-P energy: -70.151 bonds (distance) P-C4' energy: -57.676 flat angles C4'-P-C4' energy: -90.608 flat angles P-C4'-P energy: -63.631 tors. eta vs tors. theta energy: -131.845 Dist. restrs. and SS energy: 1.950 (S_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: 87 Temperature: 1.200000 Total energy: -1331.714764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.714764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.120810 (E_RNA) where: Base-Base interactions energy: -945.277 where: short stacking energy: -409.673 Base-Backbone interact. energy: -2.908 local terms energy: -384.935409 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -75.597 flat angles C4'-P-C4' energy: -76.680 flat angles P-C4'-P energy: -53.294 tors. eta vs tors. theta energy: -127.461 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1282.723335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.723335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.855159 (E_RNA) where: Base-Base interactions energy: -921.071 where: short stacking energy: -380.376 Base-Backbone interact. energy: -2.085 local terms energy: -360.698889 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -68.305 flat angles C4'-P-C4' energy: -77.683 flat angles P-C4'-P energy: -56.254 tors. eta vs tors. theta energy: -100.752 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1100.744156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.744156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.562519 (E_RNA) where: Base-Base interactions energy: -765.303 where: short stacking energy: -297.778 Base-Backbone interact. energy: -0.759 local terms energy: -340.500093 where: bonds (distance) C4'-P energy: -67.320 bonds (distance) P-C4' energy: -74.250 flat angles C4'-P-C4' energy: -71.030 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -87.837 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1065.315245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.315245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.383308 (E_RNA) where: Base-Base interactions energy: -753.035 where: short stacking energy: -303.561 Base-Backbone interact. energy: -0.894 local terms energy: -312.454184 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -76.012 flat angles P-C4'-P energy: -50.754 tors. eta vs tors. theta energy: -79.415 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1597.401082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.401082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.696537 (E_RNA) where: Base-Base interactions energy: -1145.909 where: short stacking energy: -473.760 Base-Backbone interact. energy: -2.218 local terms energy: -449.568910 where: bonds (distance) C4'-P energy: -82.469 bonds (distance) P-C4' energy: -77.704 flat angles C4'-P-C4' energy: -87.921 flat angles P-C4'-P energy: -64.637 tors. eta vs tors. theta energy: -136.838 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1574.142832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.142832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.208857 (E_RNA) where: Base-Base interactions energy: -1121.372 where: short stacking energy: -482.618 Base-Backbone interact. energy: -0.934 local terms energy: -453.903288 where: bonds (distance) C4'-P energy: -71.409 bonds (distance) P-C4' energy: -79.621 flat angles C4'-P-C4' energy: -93.227 flat angles P-C4'-P energy: -62.329 tors. eta vs tors. theta energy: -147.317 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1550.066727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.066727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.032736 (E_RNA) where: Base-Base interactions energy: -1108.073 where: short stacking energy: -478.454 Base-Backbone interact. energy: -2.190 local terms energy: -441.770060 where: bonds (distance) C4'-P energy: -70.973 bonds (distance) P-C4' energy: -69.485 flat angles C4'-P-C4' energy: -92.089 flat angles P-C4'-P energy: -62.887 tors. eta vs tors. theta energy: -146.337 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1517.283235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.283235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.524303 (E_RNA) where: Base-Base interactions energy: -1082.180 where: short stacking energy: -461.100 Base-Backbone interact. energy: -0.724 local terms energy: -435.619937 where: bonds (distance) C4'-P energy: -81.460 bonds (distance) P-C4' energy: -65.973 flat angles C4'-P-C4' energy: -90.698 flat angles P-C4'-P energy: -64.715 tors. eta vs tors. theta energy: -132.774 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1487.627026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.627026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.898492 (E_RNA) where: Base-Base interactions energy: -1061.157 where: short stacking energy: -457.171 Base-Backbone interact. energy: -1.653 local terms energy: -427.088248 where: bonds (distance) C4'-P energy: -77.996 bonds (distance) P-C4' energy: -78.708 flat angles C4'-P-C4' energy: -83.527 flat angles P-C4'-P energy: -55.050 tors. eta vs tors. theta energy: -131.806 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1399.123880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.123880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.385707 (E_RNA) where: Base-Base interactions energy: -995.576 where: short stacking energy: -443.541 Base-Backbone interact. energy: 0.422 local terms energy: -406.231570 where: bonds (distance) C4'-P energy: -63.379 bonds (distance) P-C4' energy: -62.920 flat angles C4'-P-C4' energy: -86.882 flat angles P-C4'-P energy: -63.874 tors. eta vs tors. theta energy: -129.176 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1350.192054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.192054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.978260 (E_RNA) where: Base-Base interactions energy: -945.712 where: short stacking energy: -423.487 Base-Backbone interact. energy: -0.555 local terms energy: -404.711529 where: bonds (distance) C4'-P energy: -69.007 bonds (distance) P-C4' energy: -75.174 flat angles C4'-P-C4' energy: -87.414 flat angles P-C4'-P energy: -54.481 tors. eta vs tors. theta energy: -118.636 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1314.409597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.409597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.317919 (E_RNA) where: Base-Base interactions energy: -933.563 where: short stacking energy: -386.536 Base-Backbone interact. energy: -0.835 local terms energy: -380.919379 where: bonds (distance) C4'-P energy: -73.009 bonds (distance) P-C4' energy: -71.675 flat angles C4'-P-C4' energy: -77.978 flat angles P-C4'-P energy: -54.611 tors. eta vs tors. theta energy: -103.647 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1126.465479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.465479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.858745 (E_RNA) where: Base-Base interactions energy: -777.746 where: short stacking energy: -329.086 Base-Backbone interact. energy: -0.707 local terms energy: -348.405415 where: bonds (distance) C4'-P energy: -66.894 bonds (distance) P-C4' energy: -73.067 flat angles C4'-P-C4' energy: -79.746 flat angles P-C4'-P energy: -45.355 tors. eta vs tors. theta energy: -83.344 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1068.958693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.958693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.068681 (E_RNA) where: Base-Base interactions energy: -778.449 where: short stacking energy: -316.153 Base-Backbone interact. energy: -0.475 local terms energy: -291.143803 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -78.572 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -73.035 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1588.041215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.041215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.311688 (E_RNA) where: Base-Base interactions energy: -1141.188 where: short stacking energy: -474.396 Base-Backbone interact. energy: -2.054 local terms energy: -445.069529 where: bonds (distance) C4'-P energy: -83.600 bonds (distance) P-C4' energy: -75.722 flat angles C4'-P-C4' energy: -95.942 flat angles P-C4'-P energy: -53.776 tors. eta vs tors. theta energy: -136.030 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1600.778724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.778724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.925548 (E_RNA) where: Base-Base interactions energy: -1139.300 where: short stacking energy: -505.215 Base-Backbone interact. energy: -0.629 local terms energy: -461.995988 where: bonds (distance) C4'-P energy: -73.975 bonds (distance) P-C4' energy: -80.496 flat angles C4'-P-C4' energy: -90.390 flat angles P-C4'-P energy: -68.110 tors. eta vs tors. theta energy: -149.025 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1541.060873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.060873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.556298 (E_RNA) where: Base-Base interactions energy: -1082.627 where: short stacking energy: -478.262 Base-Backbone interact. energy: -1.939 local terms energy: -458.990540 where: bonds (distance) C4'-P energy: -74.203 bonds (distance) P-C4' energy: -78.991 flat angles C4'-P-C4' energy: -99.763 flat angles P-C4'-P energy: -63.454 tors. eta vs tors. theta energy: -142.579 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1510.998206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.998206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.102281 (E_RNA) where: Base-Base interactions energy: -1069.497 where: short stacking energy: -448.025 Base-Backbone interact. energy: -0.562 local terms energy: -442.043190 where: bonds (distance) C4'-P energy: -76.823 bonds (distance) P-C4' energy: -75.608 flat angles C4'-P-C4' energy: -93.596 flat angles P-C4'-P energy: -59.916 tors. eta vs tors. theta energy: -136.100 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1443.309429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.309429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.542770 (E_RNA) where: Base-Base interactions energy: -1031.998 where: short stacking energy: -445.340 Base-Backbone interact. energy: -1.238 local terms energy: -411.307247 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -70.483 flat angles C4'-P-C4' energy: -88.651 flat angles P-C4'-P energy: -66.265 tors. eta vs tors. theta energy: -129.069 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1421.708485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.708485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.629769 (E_RNA) where: Base-Base interactions energy: -1008.312 where: short stacking energy: -439.741 Base-Backbone interact. energy: -0.847 local terms energy: -414.470434 where: bonds (distance) C4'-P energy: -76.520 bonds (distance) P-C4' energy: -69.820 flat angles C4'-P-C4' energy: -86.196 flat angles P-C4'-P energy: -50.357 tors. eta vs tors. theta energy: -131.578 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1332.634944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.634944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.544309 (E_RNA) where: Base-Base interactions energy: -929.327 where: short stacking energy: -408.538 Base-Backbone interact. energy: -0.401 local terms energy: -403.816791 where: bonds (distance) C4'-P energy: -65.619 bonds (distance) P-C4' energy: -72.373 flat angles C4'-P-C4' energy: -90.304 flat angles P-C4'-P energy: -50.790 tors. eta vs tors. theta energy: -124.730 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1333.333915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.333915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.320311 (E_RNA) where: Base-Base interactions energy: -961.192 where: short stacking energy: -401.569 Base-Backbone interact. energy: -2.824 local terms energy: -371.304582 where: bonds (distance) C4'-P energy: -62.567 bonds (distance) P-C4' energy: -61.209 flat angles C4'-P-C4' energy: -84.599 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -112.792 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1174.135799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.135799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.584274 (E_RNA) where: Base-Base interactions energy: -812.356 where: short stacking energy: -353.122 Base-Backbone interact. energy: -1.919 local terms energy: -361.308627 where: bonds (distance) C4'-P energy: -65.864 bonds (distance) P-C4' energy: -84.954 flat angles C4'-P-C4' energy: -67.084 flat angles P-C4'-P energy: -48.591 tors. eta vs tors. theta energy: -94.816 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1088.834934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.834934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.587670 (E_RNA) where: Base-Base interactions energy: -765.604 where: short stacking energy: -309.897 Base-Backbone interact. energy: -0.103 local terms energy: -323.881010 where: bonds (distance) C4'-P energy: -71.980 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -73.419 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -83.242 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1595.328178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.328178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.513261 (E_RNA) where: Base-Base interactions energy: -1128.045 where: short stacking energy: -493.273 Base-Backbone interact. energy: -3.219 local terms energy: -465.249337 where: bonds (distance) C4'-P energy: -82.124 bonds (distance) P-C4' energy: -78.852 flat angles C4'-P-C4' energy: -90.402 flat angles P-C4'-P energy: -65.703 tors. eta vs tors. theta energy: -148.168 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1568.601757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.601757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.712890 (E_RNA) where: Base-Base interactions energy: -1124.789 where: short stacking energy: -465.790 Base-Backbone interact. energy: -1.824 local terms energy: -444.100065 where: bonds (distance) C4'-P energy: -83.923 bonds (distance) P-C4' energy: -69.869 flat angles C4'-P-C4' energy: -91.339 flat angles P-C4'-P energy: -64.891 tors. eta vs tors. theta energy: -134.079 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1535.979873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.979873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.031996 (E_RNA) where: Base-Base interactions energy: -1099.279 where: short stacking energy: -467.259 Base-Backbone interact. energy: -0.510 local terms energy: -437.242712 where: bonds (distance) C4'-P energy: -82.254 bonds (distance) P-C4' energy: -87.559 flat angles C4'-P-C4' energy: -83.590 flat angles P-C4'-P energy: -54.863 tors. eta vs tors. theta energy: -128.977 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1506.237842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.237842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.640613 (E_RNA) where: Base-Base interactions energy: -1071.394 where: short stacking energy: -459.349 Base-Backbone interact. energy: 0.234 local terms energy: -437.480774 where: bonds (distance) C4'-P energy: -70.512 bonds (distance) P-C4' energy: -79.445 flat angles C4'-P-C4' energy: -92.347 flat angles P-C4'-P energy: -54.371 tors. eta vs tors. theta energy: -140.805 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1453.010007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.010007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.795221 (E_RNA) where: Base-Base interactions energy: -1036.758 where: short stacking energy: -447.088 Base-Backbone interact. energy: 1.603 local terms energy: -419.639726 where: bonds (distance) C4'-P energy: -75.224 bonds (distance) P-C4' energy: -75.005 flat angles C4'-P-C4' energy: -86.586 flat angles P-C4'-P energy: -50.295 tors. eta vs tors. theta energy: -132.531 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1413.743912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.743912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.928454 (E_RNA) where: Base-Base interactions energy: -1021.238 where: short stacking energy: -422.880 Base-Backbone interact. energy: 1.698 local terms energy: -395.388037 where: bonds (distance) C4'-P energy: -63.930 bonds (distance) P-C4' energy: -72.466 flat angles C4'-P-C4' energy: -78.904 flat angles P-C4'-P energy: -59.756 tors. eta vs tors. theta energy: -120.332 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1342.533446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.533446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.000999 (E_RNA) where: Base-Base interactions energy: -952.171 where: short stacking energy: -394.555 Base-Backbone interact. energy: -1.227 local terms energy: -392.603252 where: bonds (distance) C4'-P energy: -67.875 bonds (distance) P-C4' energy: -77.220 flat angles C4'-P-C4' energy: -85.171 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -113.997 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1291.312661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.312661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.091963 (E_RNA) where: Base-Base interactions energy: -927.339 where: short stacking energy: -372.075 Base-Backbone interact. energy: -0.906 local terms energy: -363.847165 where: bonds (distance) C4'-P energy: -70.503 bonds (distance) P-C4' energy: -65.384 flat angles C4'-P-C4' energy: -77.186 flat angles P-C4'-P energy: -43.899 tors. eta vs tors. theta energy: -106.876 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1161.948865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.948865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.515317 (E_RNA) where: Base-Base interactions energy: -811.455 where: short stacking energy: -357.589 Base-Backbone interact. energy: -1.437 local terms energy: -350.622778 where: bonds (distance) C4'-P energy: -66.803 bonds (distance) P-C4' energy: -71.629 flat angles C4'-P-C4' energy: -75.891 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -92.288 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1084.046234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.046234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.328847 (E_RNA) where: Base-Base interactions energy: -752.879 where: short stacking energy: -327.332 Base-Backbone interact. energy: -1.388 local terms energy: -332.061734 where: bonds (distance) C4'-P energy: -76.243 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -69.978 flat angles P-C4'-P energy: -51.541 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1605.737099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.737099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.946376 (E_RNA) where: Base-Base interactions energy: -1128.121 where: short stacking energy: -486.167 Base-Backbone interact. energy: -0.293 local terms energy: -478.532312 where: bonds (distance) C4'-P energy: -77.189 bonds (distance) P-C4' energy: -88.021 flat angles C4'-P-C4' energy: -92.428 flat angles P-C4'-P energy: -67.138 tors. eta vs tors. theta energy: -153.756 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1567.935372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.935372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.311754 (E_RNA) where: Base-Base interactions energy: -1107.887 where: short stacking energy: -471.908 Base-Backbone interact. energy: -2.530 local terms energy: -458.894804 where: bonds (distance) C4'-P energy: -80.533 bonds (distance) P-C4' energy: -84.100 flat angles C4'-P-C4' energy: -89.328 flat angles P-C4'-P energy: -72.382 tors. eta vs tors. theta energy: -132.552 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1525.325663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.325663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.948141 (E_RNA) where: Base-Base interactions energy: -1090.133 where: short stacking energy: -461.179 Base-Backbone interact. energy: -1.248 local terms energy: -434.567897 where: bonds (distance) C4'-P energy: -72.585 bonds (distance) P-C4' energy: -82.031 flat angles C4'-P-C4' energy: -87.523 flat angles P-C4'-P energy: -57.392 tors. eta vs tors. theta energy: -135.037 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1507.842658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.842658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.124827 (E_RNA) where: Base-Base interactions energy: -1046.394 where: short stacking energy: -470.779 Base-Backbone interact. energy: -0.319 local terms energy: -462.412509 where: bonds (distance) C4'-P energy: -76.824 bonds (distance) P-C4' energy: -84.572 flat angles C4'-P-C4' energy: -95.886 flat angles P-C4'-P energy: -65.582 tors. eta vs tors. theta energy: -139.549 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1453.119722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.119722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.141575 (E_RNA) where: Base-Base interactions energy: -1013.259 where: short stacking energy: -432.652 Base-Backbone interact. energy: -0.459 local terms energy: -441.424146 where: bonds (distance) C4'-P energy: -75.122 bonds (distance) P-C4' energy: -75.321 flat angles C4'-P-C4' energy: -94.740 flat angles P-C4'-P energy: -67.305 tors. eta vs tors. theta energy: -128.936 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1410.832104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.832104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.833886 (E_RNA) where: Base-Base interactions energy: -1015.489 where: short stacking energy: -436.474 Base-Backbone interact. energy: -0.169 local terms energy: -397.175242 where: bonds (distance) C4'-P energy: -64.941 bonds (distance) P-C4' energy: -70.956 flat angles C4'-P-C4' energy: -78.201 flat angles P-C4'-P energy: -60.097 tors. eta vs tors. theta energy: -122.980 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1357.624938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.624938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.597385 (E_RNA) where: Base-Base interactions energy: -967.846 where: short stacking energy: -411.519 Base-Backbone interact. energy: -1.827 local terms energy: -390.924674 where: bonds (distance) C4'-P energy: -69.377 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -88.371 flat angles P-C4'-P energy: -57.049 tors. eta vs tors. theta energy: -117.779 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1299.697819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.697819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.035258 (E_RNA) where: Base-Base interactions energy: -936.759 where: short stacking energy: -393.368 Base-Backbone interact. energy: 1.227 local terms energy: -365.502990 where: bonds (distance) C4'-P energy: -66.006 bonds (distance) P-C4' energy: -62.056 flat angles C4'-P-C4' energy: -77.568 flat angles P-C4'-P energy: -50.622 tors. eta vs tors. theta energy: -109.252 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1179.524662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.524662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.921061 (E_RNA) where: Base-Base interactions energy: -820.837 where: short stacking energy: -368.671 Base-Backbone interact. energy: -0.383 local terms energy: -359.700951 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -57.939 flat angles C4'-P-C4' energy: -86.036 flat angles P-C4'-P energy: -48.950 tors. eta vs tors. theta energy: -110.533 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1099.801540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.801540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.066336 (E_RNA) where: Base-Base interactions energy: -777.047 where: short stacking energy: -308.530 Base-Backbone interact. energy: -1.302 local terms energy: -322.716548 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -75.215 flat angles P-C4'-P energy: -57.459 tors. eta vs tors. theta energy: -71.690 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1614.651902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.651902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.225309 (E_RNA) where: Base-Base interactions energy: -1143.193 where: short stacking energy: -496.715 Base-Backbone interact. energy: -0.346 local terms energy: -472.685993 where: bonds (distance) C4'-P energy: -78.462 bonds (distance) P-C4' energy: -82.069 flat angles C4'-P-C4' energy: -96.027 flat angles P-C4'-P energy: -65.588 tors. eta vs tors. theta energy: -150.541 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1571.279906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.279906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.834427 (E_RNA) where: Base-Base interactions energy: -1117.867 where: short stacking energy: -473.357 Base-Backbone interact. energy: -4.183 local terms energy: -449.783913 where: bonds (distance) C4'-P energy: -71.797 bonds (distance) P-C4' energy: -79.530 flat angles C4'-P-C4' energy: -101.533 flat angles P-C4'-P energy: -60.912 tors. eta vs tors. theta energy: -136.012 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1536.253226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.253226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.341020 (E_RNA) where: Base-Base interactions energy: -1095.365 where: short stacking energy: -464.996 Base-Backbone interact. energy: -1.483 local terms energy: -440.493424 where: bonds (distance) C4'-P energy: -74.241 bonds (distance) P-C4' energy: -80.631 flat angles C4'-P-C4' energy: -89.346 flat angles P-C4'-P energy: -60.917 tors. eta vs tors. theta energy: -135.359 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1472.343557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.343557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.384398 (E_RNA) where: Base-Base interactions energy: -1035.756 where: short stacking energy: -443.141 Base-Backbone interact. energy: -0.928 local terms energy: -436.699935 where: bonds (distance) C4'-P energy: -80.897 bonds (distance) P-C4' energy: -68.677 flat angles C4'-P-C4' energy: -88.975 flat angles P-C4'-P energy: -64.106 tors. eta vs tors. theta energy: -134.045 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1452.106283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.106283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.531435 (E_RNA) where: Base-Base interactions energy: -1046.850 where: short stacking energy: -437.293 Base-Backbone interact. energy: -1.012 local terms energy: -405.669109 where: bonds (distance) C4'-P energy: -61.390 bonds (distance) P-C4' energy: -67.157 flat angles C4'-P-C4' energy: -89.489 flat angles P-C4'-P energy: -59.265 tors. eta vs tors. theta energy: -128.369 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1431.173216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.173216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.676819 (E_RNA) where: Base-Base interactions energy: -1038.725 where: short stacking energy: -445.552 Base-Backbone interact. energy: -1.153 local terms energy: -392.798916 where: bonds (distance) C4'-P energy: -60.991 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -87.303 flat angles P-C4'-P energy: -55.772 tors. eta vs tors. theta energy: -126.224 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1351.545532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.545532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.129360 (E_RNA) where: Base-Base interactions energy: -985.097 where: short stacking energy: -425.038 Base-Backbone interact. energy: -2.038 local terms energy: -364.995080 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -66.026 flat angles C4'-P-C4' energy: -80.365 flat angles P-C4'-P energy: -53.195 tors. eta vs tors. theta energy: -117.003 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1302.429689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.429689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.461433 (E_RNA) where: Base-Base interactions energy: -914.164 where: short stacking energy: -384.284 Base-Backbone interact. energy: -0.853 local terms energy: -389.444706 where: bonds (distance) C4'-P energy: -72.784 bonds (distance) P-C4' energy: -75.848 flat angles C4'-P-C4' energy: -78.057 flat angles P-C4'-P energy: -51.551 tors. eta vs tors. theta energy: -111.205 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1175.370799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.370799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.227184 (E_RNA) where: Base-Base interactions energy: -816.888 where: short stacking energy: -339.798 Base-Backbone interact. energy: -0.949 local terms energy: -358.389894 where: bonds (distance) C4'-P energy: -77.183 bonds (distance) P-C4' energy: -62.807 flat angles C4'-P-C4' energy: -74.726 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -102.363 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1066.125355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.125355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.747545 (E_RNA) where: Base-Base interactions energy: -755.456 where: short stacking energy: -316.550 Base-Backbone interact. energy: -1.776 local terms energy: -309.515090 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -73.744 flat angles C4'-P-C4' energy: -66.649 flat angles P-C4'-P energy: -48.402 tors. eta vs tors. theta energy: -73.175 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1616.854066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.854066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.598295 (E_RNA) where: Base-Base interactions energy: -1139.330 where: short stacking energy: -506.259 Base-Backbone interact. energy: -1.385 local terms energy: -476.882661 where: bonds (distance) C4'-P energy: -77.766 bonds (distance) P-C4' energy: -86.023 flat angles C4'-P-C4' energy: -94.823 flat angles P-C4'-P energy: -67.333 tors. eta vs tors. theta energy: -150.938 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1587.429557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.429557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.663572 (E_RNA) where: Base-Base interactions energy: -1134.781 where: short stacking energy: -475.372 Base-Backbone interact. energy: -0.720 local terms energy: -453.163421 where: bonds (distance) C4'-P energy: -80.374 bonds (distance) P-C4' energy: -79.221 flat angles C4'-P-C4' energy: -90.083 flat angles P-C4'-P energy: -66.493 tors. eta vs tors. theta energy: -136.993 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1546.848930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.848930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.820235 (E_RNA) where: Base-Base interactions energy: -1103.082 where: short stacking energy: -473.910 Base-Backbone interact. energy: -2.304 local terms energy: -442.433897 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -82.031 flat angles C4'-P-C4' energy: -91.359 flat angles P-C4'-P energy: -62.949 tors. eta vs tors. theta energy: -142.263 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1484.129697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.129697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.424674 (E_RNA) where: Base-Base interactions energy: -1045.497 where: short stacking energy: -446.601 Base-Backbone interact. energy: -0.688 local terms energy: -439.239877 where: bonds (distance) C4'-P energy: -69.449 bonds (distance) P-C4' energy: -79.697 flat angles C4'-P-C4' energy: -91.245 flat angles P-C4'-P energy: -60.253 tors. eta vs tors. theta energy: -138.597 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1441.812762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.812762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.555222 (E_RNA) where: Base-Base interactions energy: -1015.554 where: short stacking energy: -437.345 Base-Backbone interact. energy: -2.336 local terms energy: -424.664849 where: bonds (distance) C4'-P energy: -66.309 bonds (distance) P-C4' energy: -81.448 flat angles C4'-P-C4' energy: -87.073 flat angles P-C4'-P energy: -58.360 tors. eta vs tors. theta energy: -131.475 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1408.551674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.551674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.590030 (E_RNA) where: Base-Base interactions energy: -991.890 where: short stacking energy: -420.044 Base-Backbone interact. energy: -1.060 local terms energy: -417.639816 where: bonds (distance) C4'-P energy: -73.013 bonds (distance) P-C4' energy: -63.848 flat angles C4'-P-C4' energy: -89.868 flat angles P-C4'-P energy: -64.590 tors. eta vs tors. theta energy: -126.322 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1321.086087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.086087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.747149 (E_RNA) where: Base-Base interactions energy: -944.856 where: short stacking energy: -427.730 Base-Backbone interact. energy: -2.038 local terms energy: -375.852717 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -66.349 flat angles C4'-P-C4' energy: -76.553 flat angles P-C4'-P energy: -56.708 tors. eta vs tors. theta energy: -121.223 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1288.380219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.380219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.011967 (E_RNA) where: Base-Base interactions energy: -941.592 where: short stacking energy: -378.314 Base-Backbone interact. energy: -1.068 local terms energy: -346.352137 where: bonds (distance) C4'-P energy: -64.042 bonds (distance) P-C4' energy: -60.590 flat angles C4'-P-C4' energy: -70.039 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -98.844 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1207.417973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.417973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.452378 (E_RNA) where: Base-Base interactions energy: -864.704 where: short stacking energy: -374.887 Base-Backbone interact. energy: -1.683 local terms energy: -342.065537 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -74.430 flat angles C4'-P-C4' energy: -62.573 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -104.419 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1128.301680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.301680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.897069 (E_RNA) where: Base-Base interactions energy: -776.783 where: short stacking energy: -333.339 Base-Backbone interact. energy: 2.787 local terms energy: -355.900389 where: bonds (distance) C4'-P energy: -57.677 bonds (distance) P-C4' energy: -67.112 flat angles C4'-P-C4' energy: -87.082 flat angles P-C4'-P energy: -50.439 tors. eta vs tors. theta energy: -93.591 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1610.045606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.045606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.349128 (E_RNA) where: Base-Base interactions energy: -1138.136 where: short stacking energy: -503.936 Base-Backbone interact. energy: -1.968 local terms energy: -470.244732 where: bonds (distance) C4'-P energy: -70.811 bonds (distance) P-C4' energy: -78.876 flat angles C4'-P-C4' energy: -99.777 flat angles P-C4'-P energy: -69.245 tors. eta vs tors. theta energy: -151.537 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1582.661431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.661431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.157221 (E_RNA) where: Base-Base interactions energy: -1134.065 where: short stacking energy: -485.797 Base-Backbone interact. energy: 0.959 local terms energy: -450.050716 where: bonds (distance) C4'-P energy: -77.810 bonds (distance) P-C4' energy: -79.813 flat angles C4'-P-C4' energy: -84.945 flat angles P-C4'-P energy: -71.956 tors. eta vs tors. theta energy: -135.526 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1554.318400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.318400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.755586 (E_RNA) where: Base-Base interactions energy: -1107.556 where: short stacking energy: -475.514 Base-Backbone interact. energy: -1.767 local terms energy: -446.432954 where: bonds (distance) C4'-P energy: -72.056 bonds (distance) P-C4' energy: -69.520 flat angles C4'-P-C4' energy: -96.730 flat angles P-C4'-P energy: -64.430 tors. eta vs tors. theta energy: -143.697 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1486.755776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.755776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.636829 (E_RNA) where: Base-Base interactions energy: -1049.173 where: short stacking energy: -452.557 Base-Backbone interact. energy: 1.541 local terms energy: -441.005763 where: bonds (distance) C4'-P energy: -84.568 bonds (distance) P-C4' energy: -76.524 flat angles C4'-P-C4' energy: -84.679 flat angles P-C4'-P energy: -66.970 tors. eta vs tors. theta energy: -128.263 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1458.239128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.239128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.180930 (E_RNA) where: Base-Base interactions energy: -1024.276 where: short stacking energy: -440.159 Base-Backbone interact. energy: 0.913 local terms energy: -436.817518 where: bonds (distance) C4'-P energy: -67.775 bonds (distance) P-C4' energy: -71.267 flat angles C4'-P-C4' energy: -93.887 flat angles P-C4'-P energy: -62.183 tors. eta vs tors. theta energy: -141.707 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1438.229875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.229875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.668032 (E_RNA) where: Base-Base interactions energy: -1047.734 where: short stacking energy: -439.191 Base-Backbone interact. energy: -0.691 local terms energy: -393.242389 where: bonds (distance) C4'-P energy: -71.935 bonds (distance) P-C4' energy: -55.891 flat angles C4'-P-C4' energy: -76.470 flat angles P-C4'-P energy: -53.786 tors. eta vs tors. theta energy: -135.160 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1307.329803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.329803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.841171 (E_RNA) where: Base-Base interactions energy: -935.925 where: short stacking energy: -399.986 Base-Backbone interact. energy: -0.464 local terms energy: -372.452401 where: bonds (distance) C4'-P energy: -60.402 bonds (distance) P-C4' energy: -67.177 flat angles C4'-P-C4' energy: -78.259 flat angles P-C4'-P energy: -52.886 tors. eta vs tors. theta energy: -113.728 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1278.318124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.318124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.202712 (E_RNA) where: Base-Base interactions energy: -931.843 where: short stacking energy: -378.590 Base-Backbone interact. energy: -0.594 local terms energy: -347.765776 where: bonds (distance) C4'-P energy: -75.821 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -73.471 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -110.530 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1199.135418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.135418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.484915 (E_RNA) where: Base-Base interactions energy: -869.060 where: short stacking energy: -370.762 Base-Backbone interact. energy: 3.437 local terms energy: -334.862025 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -61.398 flat angles C4'-P-C4' energy: -78.259 flat angles P-C4'-P energy: -49.267 tors. eta vs tors. theta energy: -87.946 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1184.965162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.965162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.697443 (E_RNA) where: Base-Base interactions energy: -818.927 where: short stacking energy: -338.481 Base-Backbone interact. energy: 0.488 local terms energy: -367.258169 where: bonds (distance) C4'-P energy: -71.793 bonds (distance) P-C4' energy: -63.663 flat angles C4'-P-C4' energy: -77.423 flat angles P-C4'-P energy: -58.941 tors. eta vs tors. theta energy: -95.438 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1618.175665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.175665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.374708 (E_RNA) where: Base-Base interactions energy: -1136.175 where: short stacking energy: -509.172 Base-Backbone interact. energy: -0.365 local terms energy: -483.834425 where: bonds (distance) C4'-P energy: -79.479 bonds (distance) P-C4' energy: -85.955 flat angles C4'-P-C4' energy: -96.947 flat angles P-C4'-P energy: -66.533 tors. eta vs tors. theta energy: -154.920 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1573.633918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.633918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.166329 (E_RNA) where: Base-Base interactions energy: -1126.664 where: short stacking energy: -466.152 Base-Backbone interact. energy: -3.343 local terms energy: -444.159692 where: bonds (distance) C4'-P energy: -76.103 bonds (distance) P-C4' energy: -84.773 flat angles C4'-P-C4' energy: -87.782 flat angles P-C4'-P energy: -61.920 tors. eta vs tors. theta energy: -133.582 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1535.266039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.266039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.660759 (E_RNA) where: Base-Base interactions energy: -1072.786 where: short stacking energy: -475.282 Base-Backbone interact. energy: -0.246 local terms energy: -463.629094 where: bonds (distance) C4'-P energy: -81.529 bonds (distance) P-C4' energy: -84.534 flat angles C4'-P-C4' energy: -91.425 flat angles P-C4'-P energy: -56.985 tors. eta vs tors. theta energy: -149.157 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1493.780725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.780725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.035504 (E_RNA) where: Base-Base interactions energy: -1045.639 where: short stacking energy: -456.808 Base-Backbone interact. energy: -0.890 local terms energy: -448.507069 where: bonds (distance) C4'-P energy: -79.030 bonds (distance) P-C4' energy: -67.626 flat angles C4'-P-C4' energy: -90.989 flat angles P-C4'-P energy: -72.373 tors. eta vs tors. theta energy: -138.489 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1461.912979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.912979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.569131 (E_RNA) where: Base-Base interactions energy: -1034.566 where: short stacking energy: -437.496 Base-Backbone interact. energy: -0.454 local terms energy: -428.549162 where: bonds (distance) C4'-P energy: -64.324 bonds (distance) P-C4' energy: -79.958 flat angles C4'-P-C4' energy: -83.777 flat angles P-C4'-P energy: -64.362 tors. eta vs tors. theta energy: -136.128 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1408.680559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.680559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.358001 (E_RNA) where: Base-Base interactions energy: -1021.496 where: short stacking energy: -429.417 Base-Backbone interact. energy: -0.024 local terms energy: -389.838326 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -79.199 flat angles P-C4'-P energy: -56.578 tors. eta vs tors. theta energy: -131.948 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1329.062334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.062334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.069642 (E_RNA) where: Base-Base interactions energy: -955.676 where: short stacking energy: -425.825 Base-Backbone interact. energy: -1.117 local terms energy: -374.276180 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -63.390 flat angles C4'-P-C4' energy: -81.170 flat angles P-C4'-P energy: -55.375 tors. eta vs tors. theta energy: -115.780 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1349.543147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.543147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.538304 (E_RNA) where: Base-Base interactions energy: -991.002 where: short stacking energy: -411.159 Base-Backbone interact. energy: 2.838 local terms energy: -364.373681 where: bonds (distance) C4'-P energy: -62.206 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -77.753 flat angles P-C4'-P energy: -63.185 tors. eta vs tors. theta energy: -108.571 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1203.720455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.720455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.448465 (E_RNA) where: Base-Base interactions energy: -854.462 where: short stacking energy: -356.630 Base-Backbone interact. energy: -0.979 local terms energy: -350.007509 where: bonds (distance) C4'-P energy: -59.351 bonds (distance) P-C4' energy: -63.657 flat angles C4'-P-C4' energy: -82.087 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -103.283 Dist. restrs. and SS energy: 1.728 (S_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: -1107.451795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.451795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.277231 (E_RNA) where: Base-Base interactions energy: -797.131 where: short stacking energy: -315.207 Base-Backbone interact. energy: -1.665 local terms energy: -309.481782 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -60.450 flat angles C4'-P-C4' energy: -69.684 flat angles P-C4'-P energy: -45.894 tors. eta vs tors. theta energy: -89.033 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1594.149859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.149859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.327257 (E_RNA) where: Base-Base interactions energy: -1147.456 where: short stacking energy: -473.352 Base-Backbone interact. energy: -2.690 local terms energy: -445.181849 where: bonds (distance) C4'-P energy: -78.096 bonds (distance) P-C4' energy: -68.699 flat angles C4'-P-C4' energy: -98.964 flat angles P-C4'-P energy: -62.631 tors. eta vs tors. theta energy: -136.791 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1607.879589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.879589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.280617 (E_RNA) where: Base-Base interactions energy: -1141.088 where: short stacking energy: -521.267 Base-Backbone interact. energy: 0.105 local terms energy: -468.298053 where: bonds (distance) C4'-P energy: -82.496 bonds (distance) P-C4' energy: -66.114 flat angles C4'-P-C4' energy: -97.315 flat angles P-C4'-P energy: -68.270 tors. eta vs tors. theta energy: -154.103 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1516.991302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.991302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.844885 (E_RNA) where: Base-Base interactions energy: -1091.640 where: short stacking energy: -471.632 Base-Backbone interact. energy: -1.394 local terms energy: -424.811509 where: bonds (distance) C4'-P energy: -68.213 bonds (distance) P-C4' energy: -78.484 flat angles C4'-P-C4' energy: -80.432 flat angles P-C4'-P energy: -55.122 tors. eta vs tors. theta energy: -142.562 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1510.966135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.966135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.431164 (E_RNA) where: Base-Base interactions energy: -1062.474 where: short stacking energy: -467.601 Base-Backbone interact. energy: -1.589 local terms energy: -447.368149 where: bonds (distance) C4'-P energy: -73.023 bonds (distance) P-C4' energy: -65.936 flat angles C4'-P-C4' energy: -96.071 flat angles P-C4'-P energy: -68.806 tors. eta vs tors. theta energy: -143.533 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1466.399817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.399817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.348966 (E_RNA) where: Base-Base interactions energy: -1039.572 where: short stacking energy: -442.192 Base-Backbone interact. energy: -0.395 local terms energy: -427.381845 where: bonds (distance) C4'-P energy: -76.022 bonds (distance) P-C4' energy: -64.367 flat angles C4'-P-C4' energy: -90.833 flat angles P-C4'-P energy: -55.885 tors. eta vs tors. theta energy: -140.274 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1354.318067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.318067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.092521 (E_RNA) where: Base-Base interactions energy: -961.673 where: short stacking energy: -406.596 Base-Backbone interact. energy: -0.820 local terms energy: -393.599741 where: bonds (distance) C4'-P energy: -71.927 bonds (distance) P-C4' energy: -81.465 flat angles C4'-P-C4' energy: -79.935 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -114.698 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1358.986909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.986909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.553011 (E_RNA) where: Base-Base interactions energy: -964.415 where: short stacking energy: -399.559 Base-Backbone interact. energy: -2.302 local terms energy: -393.836448 where: bonds (distance) C4'-P energy: -77.244 bonds (distance) P-C4' energy: -68.174 flat angles C4'-P-C4' energy: -80.610 flat angles P-C4'-P energy: -56.103 tors. eta vs tors. theta energy: -111.705 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1326.933713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.933713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.904216 (E_RNA) where: Base-Base interactions energy: -939.032 where: short stacking energy: -399.216 Base-Backbone interact. energy: -2.001 local terms energy: -387.870726 where: bonds (distance) C4'-P energy: -74.727 bonds (distance) P-C4' energy: -60.190 flat angles C4'-P-C4' energy: -80.948 flat angles P-C4'-P energy: -55.755 tors. eta vs tors. theta energy: -116.251 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1217.738366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.738366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.629907 (E_RNA) where: Base-Base interactions energy: -871.755 where: short stacking energy: -371.463 Base-Backbone interact. energy: -1.162 local terms energy: -347.713735 where: bonds (distance) C4'-P energy: -64.945 bonds (distance) P-C4' energy: -71.367 flat angles C4'-P-C4' energy: -68.034 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -98.538 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1105.101429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.101429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.268598 (E_RNA) where: Base-Base interactions energy: -794.460 where: short stacking energy: -335.380 Base-Backbone interact. energy: -1.745 local terms energy: -310.063848 where: bonds (distance) C4'-P energy: -59.567 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -70.387 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -86.193 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1628.560797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.560797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.847670 (E_RNA) where: Base-Base interactions energy: -1154.961 where: short stacking energy: -483.596 Base-Backbone interact. energy: -3.796 local terms energy: -470.090681 where: bonds (distance) C4'-P energy: -90.268 bonds (distance) P-C4' energy: -83.399 flat angles C4'-P-C4' energy: -94.369 flat angles P-C4'-P energy: -67.337 tors. eta vs tors. theta energy: -134.718 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1588.909839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.909839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.257134 (E_RNA) where: Base-Base interactions energy: -1134.607 where: short stacking energy: -490.672 Base-Backbone interact. energy: -2.896 local terms energy: -453.753672 where: bonds (distance) C4'-P energy: -66.882 bonds (distance) P-C4' energy: -76.070 flat angles C4'-P-C4' energy: -99.252 flat angles P-C4'-P energy: -57.412 tors. eta vs tors. theta energy: -154.138 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1528.556620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.556620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.208998 (E_RNA) where: Base-Base interactions energy: -1094.267 where: short stacking energy: -475.087 Base-Backbone interact. energy: -1.625 local terms energy: -433.316258 where: bonds (distance) C4'-P energy: -67.790 bonds (distance) P-C4' energy: -74.240 flat angles C4'-P-C4' energy: -88.404 flat angles P-C4'-P energy: -61.822 tors. eta vs tors. theta energy: -141.060 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1518.126856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.126856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.664866 (E_RNA) where: Base-Base interactions energy: -1075.456 where: short stacking energy: -459.512 Base-Backbone interact. energy: 1.275 local terms energy: -445.483885 where: bonds (distance) C4'-P energy: -81.167 bonds (distance) P-C4' energy: -80.337 flat angles C4'-P-C4' energy: -89.830 flat angles P-C4'-P energy: -54.359 tors. eta vs tors. theta energy: -139.791 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1469.622983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.622983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.879848 (E_RNA) where: Base-Base interactions energy: -1040.165 where: short stacking energy: -454.221 Base-Backbone interact. energy: -0.098 local terms energy: -430.616743 where: bonds (distance) C4'-P energy: -81.205 bonds (distance) P-C4' energy: -64.237 flat angles C4'-P-C4' energy: -84.765 flat angles P-C4'-P energy: -58.542 tors. eta vs tors. theta energy: -141.869 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1442.666191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.666191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.508074 (E_RNA) where: Base-Base interactions energy: -1023.662 where: short stacking energy: -413.483 Base-Backbone interact. energy: -2.618 local terms energy: -417.228442 where: bonds (distance) C4'-P energy: -73.066 bonds (distance) P-C4' energy: -76.303 flat angles C4'-P-C4' energy: -86.040 flat angles P-C4'-P energy: -65.313 tors. eta vs tors. theta energy: -116.507 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1338.398051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.398051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.804098 (E_RNA) where: Base-Base interactions energy: -955.865 where: short stacking energy: -420.329 Base-Backbone interact. energy: -0.529 local terms energy: -383.410152 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -87.571 flat angles P-C4'-P energy: -56.314 tors. eta vs tors. theta energy: -125.311 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1327.962755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.962755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.595569 (E_RNA) where: Base-Base interactions energy: -955.102 where: short stacking energy: -382.435 Base-Backbone interact. energy: -1.413 local terms energy: -373.080424 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -88.391 flat angles P-C4'-P energy: -56.350 tors. eta vs tors. theta energy: -114.023 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1273.372704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.372704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.867444 (E_RNA) where: Base-Base interactions energy: -910.957 where: short stacking energy: -389.641 Base-Backbone interact. energy: 1.334 local terms energy: -365.245387 where: bonds (distance) C4'-P energy: -61.828 bonds (distance) P-C4' energy: -63.171 flat angles C4'-P-C4' energy: -75.024 flat angles P-C4'-P energy: -61.713 tors. eta vs tors. theta energy: -103.510 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1125.244641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.244641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.148610 (E_RNA) where: Base-Base interactions energy: -805.418 where: short stacking energy: -354.682 Base-Backbone interact. energy: -1.249 local terms energy: -319.481072 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -76.097 flat angles C4'-P-C4' energy: -76.388 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -85.532 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1627.484944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.484944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.049014 (E_RNA) where: Base-Base interactions energy: -1161.565 where: short stacking energy: -477.689 Base-Backbone interact. energy: 0.329 local terms energy: -466.812580 where: bonds (distance) C4'-P energy: -81.484 bonds (distance) P-C4' energy: -78.823 flat angles C4'-P-C4' energy: -101.406 flat angles P-C4'-P energy: -68.380 tors. eta vs tors. theta energy: -136.719 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1590.426924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.426924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.548084 (E_RNA) where: Base-Base interactions energy: -1129.379 where: short stacking energy: -497.900 Base-Backbone interact. energy: -2.400 local terms energy: -460.769509 where: bonds (distance) C4'-P energy: -72.514 bonds (distance) P-C4' energy: -75.790 flat angles C4'-P-C4' energy: -98.041 flat angles P-C4'-P energy: -59.435 tors. eta vs tors. theta energy: -154.991 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1545.832192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.832192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.342736 (E_RNA) where: Base-Base interactions energy: -1103.890 where: short stacking energy: -477.421 Base-Backbone interact. energy: -0.625 local terms energy: -442.827550 where: bonds (distance) C4'-P energy: -69.966 bonds (distance) P-C4' energy: -72.957 flat angles C4'-P-C4' energy: -93.592 flat angles P-C4'-P energy: -66.703 tors. eta vs tors. theta energy: -139.610 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1514.070145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.070145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.914048 (E_RNA) where: Base-Base interactions energy: -1055.454 where: short stacking energy: -464.582 Base-Backbone interact. energy: -0.104 local terms energy: -460.356283 where: bonds (distance) C4'-P energy: -79.111 bonds (distance) P-C4' energy: -87.215 flat angles C4'-P-C4' energy: -91.102 flat angles P-C4'-P energy: -60.273 tors. eta vs tors. theta energy: -142.656 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1433.434265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.434265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.695621 (E_RNA) where: Base-Base interactions energy: -1042.883 where: short stacking energy: -431.163 Base-Backbone interact. energy: 3.400 local terms energy: -396.212987 where: bonds (distance) C4'-P energy: -68.412 bonds (distance) P-C4' energy: -62.843 flat angles C4'-P-C4' energy: -91.266 flat angles P-C4'-P energy: -50.837 tors. eta vs tors. theta energy: -122.854 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1415.059397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.059397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.334197 (E_RNA) where: Base-Base interactions energy: -1010.668 where: short stacking energy: -439.413 Base-Backbone interact. energy: -1.373 local terms energy: -404.293055 where: bonds (distance) C4'-P energy: -64.232 bonds (distance) P-C4' energy: -65.345 flat angles C4'-P-C4' energy: -83.647 flat angles P-C4'-P energy: -62.420 tors. eta vs tors. theta energy: -128.650 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1358.524177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.524177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.355981 (E_RNA) where: Base-Base interactions energy: -956.689 where: short stacking energy: -421.032 Base-Backbone interact. energy: -1.754 local terms energy: -401.913456 where: bonds (distance) C4'-P energy: -73.001 bonds (distance) P-C4' energy: -81.336 flat angles C4'-P-C4' energy: -75.884 flat angles P-C4'-P energy: -47.775 tors. eta vs tors. theta energy: -123.918 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1330.949457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.949457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.720272 (E_RNA) where: Base-Base interactions energy: -960.654 where: short stacking energy: -403.847 Base-Backbone interact. energy: -0.013 local terms energy: -372.053555 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -61.747 flat angles C4'-P-C4' energy: -84.318 flat angles P-C4'-P energy: -53.027 tors. eta vs tors. theta energy: -116.150 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1294.569014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.569014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.878427 (E_RNA) where: Base-Base interactions energy: -948.627 where: short stacking energy: -407.638 Base-Backbone interact. energy: -1.384 local terms energy: -346.868235 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -72.688 flat angles P-C4'-P energy: -60.197 tors. eta vs tors. theta energy: -117.711 Dist. restrs. and SS energy: 2.309 (S_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: 98 Temperature: 1.350000 Total energy: -1069.135424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.135424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.182326 (E_RNA) where: Base-Base interactions energy: -746.671 where: short stacking energy: -322.445 Base-Backbone interact. energy: 0.519 local terms energy: -324.029792 where: bonds (distance) C4'-P energy: -66.201 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -79.153 flat angles P-C4'-P energy: -49.134 tors. eta vs tors. theta energy: -79.951 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1596.539242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.539242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.157770 (E_RNA) where: Base-Base interactions energy: -1142.718 where: short stacking energy: -469.251 Base-Backbone interact. energy: -3.357 local terms energy: -451.083301 where: bonds (distance) C4'-P energy: -81.812 bonds (distance) P-C4' energy: -81.108 flat angles C4'-P-C4' energy: -98.975 flat angles P-C4'-P energy: -55.971 tors. eta vs tors. theta energy: -133.218 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1591.132129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.132129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.559869 (E_RNA) where: Base-Base interactions energy: -1134.266 where: short stacking energy: -492.660 Base-Backbone interact. energy: -1.095 local terms energy: -457.199401 where: bonds (distance) C4'-P energy: -70.541 bonds (distance) P-C4' energy: -84.790 flat angles C4'-P-C4' energy: -98.228 flat angles P-C4'-P energy: -55.823 tors. eta vs tors. theta energy: -147.817 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1545.934422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.934422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.518313 (E_RNA) where: Base-Base interactions energy: -1084.257 where: short stacking energy: -454.310 Base-Backbone interact. energy: 1.872 local terms energy: -465.132491 where: bonds (distance) C4'-P energy: -77.388 bonds (distance) P-C4' energy: -87.988 flat angles C4'-P-C4' energy: -92.847 flat angles P-C4'-P energy: -68.246 tors. eta vs tors. theta energy: -138.663 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1508.788564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.788564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.559780 (E_RNA) where: Base-Base interactions energy: -1090.647 where: short stacking energy: -489.158 Base-Backbone interact. energy: -0.166 local terms energy: -418.746224 where: bonds (distance) C4'-P energy: -68.764 bonds (distance) P-C4' energy: -69.580 flat angles C4'-P-C4' energy: -85.632 flat angles P-C4'-P energy: -54.740 tors. eta vs tors. theta energy: -140.031 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1393.346945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.346945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.672307 (E_RNA) where: Base-Base interactions energy: -991.372 where: short stacking energy: -405.682 Base-Backbone interact. energy: -3.406 local terms energy: -402.894553 where: bonds (distance) C4'-P energy: -62.402 bonds (distance) P-C4' energy: -73.004 flat angles C4'-P-C4' energy: -90.450 flat angles P-C4'-P energy: -57.369 tors. eta vs tors. theta energy: -119.670 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1459.430366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.430366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.509659 (E_RNA) where: Base-Base interactions energy: -1046.468 where: short stacking energy: -441.533 Base-Backbone interact. energy: 0.766 local terms energy: -414.807979 where: bonds (distance) C4'-P energy: -66.593 bonds (distance) P-C4' energy: -66.091 flat angles C4'-P-C4' energy: -88.796 flat angles P-C4'-P energy: -62.891 tors. eta vs tors. theta energy: -130.437 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1319.074888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.074888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.594348 (E_RNA) where: Base-Base interactions energy: -933.634 where: short stacking energy: -405.149 Base-Backbone interact. energy: -0.195 local terms energy: -386.765863 where: bonds (distance) C4'-P energy: -64.594 bonds (distance) P-C4' energy: -74.516 flat angles C4'-P-C4' energy: -73.435 flat angles P-C4'-P energy: -48.879 tors. eta vs tors. theta energy: -125.342 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1313.454198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.454198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.583750 (E_RNA) where: Base-Base interactions energy: -949.295 where: short stacking energy: -420.032 Base-Backbone interact. energy: -0.937 local terms energy: -365.351816 where: bonds (distance) C4'-P energy: -68.305 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -77.445 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -126.984 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1322.835407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.835407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.318362 (E_RNA) where: Base-Base interactions energy: -952.297 where: short stacking energy: -418.661 Base-Backbone interact. energy: 5.207 local terms energy: -379.227705 where: bonds (distance) C4'-P energy: -68.479 bonds (distance) P-C4' energy: -67.274 flat angles C4'-P-C4' energy: -67.803 flat angles P-C4'-P energy: -48.790 tors. eta vs tors. theta energy: -126.882 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1095.517100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.517100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.158991 (E_RNA) where: Base-Base interactions energy: -775.539 where: short stacking energy: -319.500 Base-Backbone interact. energy: -1.214 local terms energy: -320.405488 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -62.752 flat angles C4'-P-C4' energy: -75.138 flat angles P-C4'-P energy: -44.934 tors. eta vs tors. theta energy: -83.177 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1593.026204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.026204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.801514 (E_RNA) where: Base-Base interactions energy: -1141.838 where: short stacking energy: -475.861 Base-Backbone interact. energy: -2.910 local terms energy: -449.053253 where: bonds (distance) C4'-P energy: -80.303 bonds (distance) P-C4' energy: -76.718 flat angles C4'-P-C4' energy: -93.731 flat angles P-C4'-P energy: -59.387 tors. eta vs tors. theta energy: -138.915 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1606.188858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.188858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.087194 (E_RNA) where: Base-Base interactions energy: -1140.421 where: short stacking energy: -498.408 Base-Backbone interact. energy: -0.938 local terms energy: -466.728281 where: bonds (distance) C4'-P energy: -74.470 bonds (distance) P-C4' energy: -84.261 flat angles C4'-P-C4' energy: -95.880 flat angles P-C4'-P energy: -60.053 tors. eta vs tors. theta energy: -152.063 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1562.844126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.844126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.951088 (E_RNA) where: Base-Base interactions energy: -1099.274 where: short stacking energy: -476.438 Base-Backbone interact. energy: -0.457 local terms energy: -464.219670 where: bonds (distance) C4'-P energy: -83.932 bonds (distance) P-C4' energy: -74.136 flat angles C4'-P-C4' energy: -98.287 flat angles P-C4'-P energy: -61.782 tors. eta vs tors. theta energy: -146.082 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1513.655830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.655830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.449021 (E_RNA) where: Base-Base interactions energy: -1074.426 where: short stacking energy: -461.178 Base-Backbone interact. energy: 0.495 local terms energy: -441.518048 where: bonds (distance) C4'-P energy: -76.070 bonds (distance) P-C4' energy: -73.360 flat angles C4'-P-C4' energy: -90.912 flat angles P-C4'-P energy: -57.225 tors. eta vs tors. theta energy: -143.951 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1462.621874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.621874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.714113 (E_RNA) where: Base-Base interactions energy: -1034.628 where: short stacking energy: -457.318 Base-Backbone interact. energy: 2.697 local terms energy: -432.783274 where: bonds (distance) C4'-P energy: -75.323 bonds (distance) P-C4' energy: -73.729 flat angles C4'-P-C4' energy: -82.224 flat angles P-C4'-P energy: -58.118 tors. eta vs tors. theta energy: -143.389 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1362.471301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.471301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.834960 (E_RNA) where: Base-Base interactions energy: -971.513 where: short stacking energy: -432.413 Base-Backbone interact. energy: 2.936 local terms energy: -396.257470 where: bonds (distance) C4'-P energy: -68.197 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -94.193 flat angles P-C4'-P energy: -61.792 tors. eta vs tors. theta energy: -114.883 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1360.071858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.071858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.896116 (E_RNA) where: Base-Base interactions energy: -965.748 where: short stacking energy: -414.213 Base-Backbone interact. energy: -2.012 local terms energy: -394.135809 where: bonds (distance) C4'-P energy: -73.407 bonds (distance) P-C4' energy: -65.216 flat angles C4'-P-C4' energy: -76.654 flat angles P-C4'-P energy: -56.157 tors. eta vs tors. theta energy: -122.701 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1269.952929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.952929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.325678 (E_RNA) where: Base-Base interactions energy: -906.583 where: short stacking energy: -372.234 Base-Backbone interact. energy: 1.523 local terms energy: -367.266449 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -70.489 flat angles C4'-P-C4' energy: -82.733 flat angles P-C4'-P energy: -51.484 tors. eta vs tors. theta energy: -106.623 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1257.267673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.267673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.552454 (E_RNA) where: Base-Base interactions energy: -914.034 where: short stacking energy: -375.667 Base-Backbone interact. energy: 1.634 local terms energy: -347.151810 where: bonds (distance) C4'-P energy: -60.106 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -76.288 flat angles P-C4'-P energy: -45.562 tors. eta vs tors. theta energy: -108.364 Dist. restrs. and SS energy: 2.285 (S_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: 100 Temperature: 1.350000 Total energy: -1097.091260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.091260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.396566 (E_RNA) where: Base-Base interactions energy: -784.644 where: short stacking energy: -325.731 Base-Backbone interact. energy: -2.312 local terms energy: -311.440779 where: bonds (distance) C4'-P energy: -66.260 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -65.248 flat angles P-C4'-P energy: -52.747 tors. eta vs tors. theta energy: -77.718 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1577.942473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.942473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.605183 (E_RNA) where: Base-Base interactions energy: -1129.292 where: short stacking energy: -478.774 Base-Backbone interact. energy: -2.526 local terms energy: -446.787234 where: bonds (distance) C4'-P energy: -75.118 bonds (distance) P-C4' energy: -87.665 flat angles C4'-P-C4' energy: -92.668 flat angles P-C4'-P energy: -57.247 tors. eta vs tors. theta energy: -134.089 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1595.301813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.301813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.079307 (E_RNA) where: Base-Base interactions energy: -1135.976 where: short stacking energy: -507.618 Base-Backbone interact. energy: -1.396 local terms energy: -459.707350 where: bonds (distance) C4'-P energy: -77.535 bonds (distance) P-C4' energy: -76.914 flat angles C4'-P-C4' energy: -97.844 flat angles P-C4'-P energy: -55.787 tors. eta vs tors. theta energy: -151.627 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1547.291915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.291915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.917674 (E_RNA) where: Base-Base interactions energy: -1094.228 where: short stacking energy: -466.306 Base-Backbone interact. energy: -1.353 local terms energy: -453.336508 where: bonds (distance) C4'-P energy: -69.328 bonds (distance) P-C4' energy: -76.270 flat angles C4'-P-C4' energy: -95.161 flat angles P-C4'-P energy: -66.197 tors. eta vs tors. theta energy: -146.380 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1506.011072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.011072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.494365 (E_RNA) where: Base-Base interactions energy: -1066.939 where: short stacking energy: -452.083 Base-Backbone interact. energy: -1.546 local terms energy: -439.009836 where: bonds (distance) C4'-P energy: -66.558 bonds (distance) P-C4' energy: -79.734 flat angles C4'-P-C4' energy: -86.139 flat angles P-C4'-P energy: -62.579 tors. eta vs tors. theta energy: -144.001 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1460.060651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.060651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.170774 (E_RNA) where: Base-Base interactions energy: -1035.063 where: short stacking energy: -448.508 Base-Backbone interact. energy: -0.625 local terms energy: -427.482917 where: bonds (distance) C4'-P energy: -69.489 bonds (distance) P-C4' energy: -78.307 flat angles C4'-P-C4' energy: -83.264 flat angles P-C4'-P energy: -61.279 tors. eta vs tors. theta energy: -135.143 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1374.134561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.134561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.763015 (E_RNA) where: Base-Base interactions energy: -976.156 where: short stacking energy: -426.407 Base-Backbone interact. energy: -0.279 local terms energy: -400.327949 where: bonds (distance) C4'-P energy: -74.011 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -85.162 flat angles P-C4'-P energy: -59.493 tors. eta vs tors. theta energy: -121.442 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1333.109914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.109914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.741184 (E_RNA) where: Base-Base interactions energy: -947.484 where: short stacking energy: -406.139 Base-Backbone interact. energy: -0.675 local terms energy: -386.581444 where: bonds (distance) C4'-P energy: -66.537 bonds (distance) P-C4' energy: -82.563 flat angles C4'-P-C4' energy: -73.880 flat angles P-C4'-P energy: -51.557 tors. eta vs tors. theta energy: -112.044 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1274.596345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.596345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.825860 (E_RNA) where: Base-Base interactions energy: -901.392 where: short stacking energy: -364.566 Base-Backbone interact. energy: -0.698 local terms energy: -375.735814 where: bonds (distance) C4'-P energy: -67.188 bonds (distance) P-C4' energy: -64.200 flat angles C4'-P-C4' energy: -85.220 flat angles P-C4'-P energy: -55.142 tors. eta vs tors. theta energy: -103.985 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1276.691421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.691421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.725471 (E_RNA) where: Base-Base interactions energy: -932.948 where: short stacking energy: -390.088 Base-Backbone interact. energy: 2.002 local terms energy: -347.779777 where: bonds (distance) C4'-P energy: -61.611 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -77.476 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -106.811 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1163.365485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.365485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.001124 (E_RNA) where: Base-Base interactions energy: -840.859 where: short stacking energy: -363.524 Base-Backbone interact. energy: 1.617 local terms energy: -324.759104 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -69.116 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -51.292 tors. eta vs tors. theta energy: -94.237 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1613.586585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.586585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.622001 (E_RNA) where: Base-Base interactions energy: -1152.099 where: short stacking energy: -507.391 Base-Backbone interact. energy: -0.339 local terms energy: -462.183785 where: bonds (distance) C4'-P energy: -78.846 bonds (distance) P-C4' energy: -86.292 flat angles C4'-P-C4' energy: -93.250 flat angles P-C4'-P energy: -51.658 tors. eta vs tors. theta energy: -152.138 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1571.631178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.631178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.489553 (E_RNA) where: Base-Base interactions energy: -1116.504 where: short stacking energy: -469.727 Base-Backbone interact. energy: -2.703 local terms energy: -453.282749 where: bonds (distance) C4'-P energy: -76.772 bonds (distance) P-C4' energy: -79.904 flat angles C4'-P-C4' energy: -95.951 flat angles P-C4'-P energy: -59.278 tors. eta vs tors. theta energy: -141.378 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1540.789302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.789302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.170876 (E_RNA) where: Base-Base interactions energy: -1093.480 where: short stacking energy: -486.018 Base-Backbone interact. energy: -0.073 local terms energy: -448.618102 where: bonds (distance) C4'-P energy: -72.582 bonds (distance) P-C4' energy: -79.023 flat angles C4'-P-C4' energy: -96.058 flat angles P-C4'-P energy: -56.654 tors. eta vs tors. theta energy: -144.301 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1481.529271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.529271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.535855 (E_RNA) where: Base-Base interactions energy: -1062.152 where: short stacking energy: -454.969 Base-Backbone interact. energy: -0.876 local terms energy: -420.508234 where: bonds (distance) C4'-P energy: -66.485 bonds (distance) P-C4' energy: -75.635 flat angles C4'-P-C4' energy: -86.902 flat angles P-C4'-P energy: -56.355 tors. eta vs tors. theta energy: -135.131 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1458.570899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.570899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.890748 (E_RNA) where: Base-Base interactions energy: -1062.806 where: short stacking energy: -463.522 Base-Backbone interact. energy: -0.881 local terms energy: -399.203372 where: bonds (distance) C4'-P energy: -65.290 bonds (distance) P-C4' energy: -69.083 flat angles C4'-P-C4' energy: -82.501 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -132.740 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1396.402505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.402505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.727009 (E_RNA) where: Base-Base interactions energy: -1007.933 where: short stacking energy: -409.900 Base-Backbone interact. energy: -1.005 local terms energy: -388.788944 where: bonds (distance) C4'-P energy: -69.844 bonds (distance) P-C4' energy: -73.209 flat angles C4'-P-C4' energy: -76.889 flat angles P-C4'-P energy: -45.447 tors. eta vs tors. theta energy: -123.401 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1335.806754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.806754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.072239 (E_RNA) where: Base-Base interactions energy: -956.077 where: short stacking energy: -417.076 Base-Backbone interact. energy: -1.326 local terms energy: -380.669854 where: bonds (distance) C4'-P energy: -59.293 bonds (distance) P-C4' energy: -61.820 flat angles C4'-P-C4' energy: -76.469 flat angles P-C4'-P energy: -59.549 tors. eta vs tors. theta energy: -123.539 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1291.929657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.929657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.649215 (E_RNA) where: Base-Base interactions energy: -936.021 where: short stacking energy: -398.504 Base-Backbone interact. energy: -0.922 local terms energy: -356.706293 where: bonds (distance) C4'-P energy: -68.123 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -77.847 flat angles P-C4'-P energy: -47.247 tors. eta vs tors. theta energy: -110.419 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1229.886689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.886689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.125357 (E_RNA) where: Base-Base interactions energy: -871.311 where: short stacking energy: -362.649 Base-Backbone interact. energy: 0.642 local terms energy: -360.456942 where: bonds (distance) C4'-P energy: -58.702 bonds (distance) P-C4' energy: -60.756 flat angles C4'-P-C4' energy: -85.096 flat angles P-C4'-P energy: -49.598 tors. eta vs tors. theta energy: -106.305 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1154.352606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.352606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.877486 (E_RNA) where: Base-Base interactions energy: -810.143 where: short stacking energy: -350.458 Base-Backbone interact. energy: 2.626 local terms energy: -347.360058 where: bonds (distance) C4'-P energy: -71.049 bonds (distance) P-C4' energy: -58.761 flat angles C4'-P-C4' energy: -72.257 flat angles P-C4'-P energy: -54.434 tors. eta vs tors. theta energy: -90.859 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1607.195163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.195163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.577076 (E_RNA) where: Base-Base interactions energy: -1131.225 where: short stacking energy: -495.103 Base-Backbone interact. energy: -0.859 local terms energy: -476.492443 where: bonds (distance) C4'-P energy: -78.019 bonds (distance) P-C4' energy: -83.555 flat angles C4'-P-C4' energy: -98.887 flat angles P-C4'-P energy: -63.867 tors. eta vs tors. theta energy: -152.164 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1563.072788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.072788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.831396 (E_RNA) where: Base-Base interactions energy: -1117.267 where: short stacking energy: -470.476 Base-Backbone interact. energy: -1.330 local terms energy: -445.233793 where: bonds (distance) C4'-P energy: -64.265 bonds (distance) P-C4' energy: -88.767 flat angles C4'-P-C4' energy: -95.789 flat angles P-C4'-P energy: -58.873 tors. eta vs tors. theta energy: -137.541 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1526.145453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.145453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.305215 (E_RNA) where: Base-Base interactions energy: -1106.566 where: short stacking energy: -465.411 Base-Backbone interact. energy: 1.332 local terms energy: -422.071578 where: bonds (distance) C4'-P energy: -67.216 bonds (distance) P-C4' energy: -78.247 flat angles C4'-P-C4' energy: -87.350 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -143.046 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1498.910148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.910148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.690007 (E_RNA) where: Base-Base interactions energy: -1060.809 where: short stacking energy: -470.117 Base-Backbone interact. energy: -2.504 local terms energy: -436.376460 where: bonds (distance) C4'-P energy: -65.779 bonds (distance) P-C4' energy: -83.136 flat angles C4'-P-C4' energy: -87.683 flat angles P-C4'-P energy: -65.130 tors. eta vs tors. theta energy: -134.648 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1465.788510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.788510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.074322 (E_RNA) where: Base-Base interactions energy: -1034.086 where: short stacking energy: -458.257 Base-Backbone interact. energy: -0.365 local terms energy: -432.623556 where: bonds (distance) C4'-P energy: -71.294 bonds (distance) P-C4' energy: -71.374 flat angles C4'-P-C4' energy: -86.364 flat angles P-C4'-P energy: -64.007 tors. eta vs tors. theta energy: -139.585 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1427.909956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.909956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.378122 (E_RNA) where: Base-Base interactions energy: -1026.627 where: short stacking energy: -433.442 Base-Backbone interact. energy: -2.329 local terms energy: -400.421881 where: bonds (distance) C4'-P energy: -74.291 bonds (distance) P-C4' energy: -67.890 flat angles C4'-P-C4' energy: -72.648 flat angles P-C4'-P energy: -54.491 tors. eta vs tors. theta energy: -131.101 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1324.380172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.380172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.110485 (E_RNA) where: Base-Base interactions energy: -939.956 where: short stacking energy: -417.706 Base-Backbone interact. energy: 0.557 local terms energy: -386.711446 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -77.943 flat angles C4'-P-C4' energy: -80.422 flat angles P-C4'-P energy: -51.848 tors. eta vs tors. theta energy: -123.253 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1301.794282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.794282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.042148 (E_RNA) where: Base-Base interactions energy: -939.282 where: short stacking energy: -382.082 Base-Backbone interact. energy: -1.504 local terms energy: -362.256672 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -67.735 flat angles C4'-P-C4' energy: -83.133 flat angles P-C4'-P energy: -60.630 tors. eta vs tors. theta energy: -101.705 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1271.754156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.754156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.638456 (E_RNA) where: Base-Base interactions energy: -900.612 where: short stacking energy: -386.720 Base-Backbone interact. energy: -2.935 local terms energy: -371.090813 where: bonds (distance) C4'-P energy: -67.147 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -75.198 flat angles P-C4'-P energy: -59.225 tors. eta vs tors. theta energy: -118.598 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1157.827186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.827186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.165587 (E_RNA) where: Base-Base interactions energy: -812.346 where: short stacking energy: -350.953 Base-Backbone interact. energy: -1.985 local terms energy: -344.834750 where: bonds (distance) C4'-P energy: -63.674 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -83.621 flat angles P-C4'-P energy: -45.880 tors. eta vs tors. theta energy: -94.832 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1619.402732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.402732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.000876 (E_RNA) where: Base-Base interactions energy: -1137.434 where: short stacking energy: -515.321 Base-Backbone interact. energy: -0.125 local terms energy: -483.441455 where: bonds (distance) C4'-P energy: -81.331 bonds (distance) P-C4' energy: -91.160 flat angles C4'-P-C4' energy: -91.144 flat angles P-C4'-P energy: -66.639 tors. eta vs tors. theta energy: -153.167 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1558.987323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.987323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.838128 (E_RNA) where: Base-Base interactions energy: -1126.537 where: short stacking energy: -474.081 Base-Backbone interact. energy: -0.903 local terms energy: -432.397995 where: bonds (distance) C4'-P energy: -68.201 bonds (distance) P-C4' energy: -83.482 flat angles C4'-P-C4' energy: -87.003 flat angles P-C4'-P energy: -60.403 tors. eta vs tors. theta energy: -133.308 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1545.473267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.473267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.561747 (E_RNA) where: Base-Base interactions energy: -1079.134 where: short stacking energy: -462.760 Base-Backbone interact. energy: -0.631 local terms energy: -466.796911 where: bonds (distance) C4'-P energy: -89.138 bonds (distance) P-C4' energy: -79.196 flat angles C4'-P-C4' energy: -92.475 flat angles P-C4'-P energy: -61.339 tors. eta vs tors. theta energy: -144.648 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1504.669724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.669724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.534976 (E_RNA) where: Base-Base interactions energy: -1061.874 where: short stacking energy: -472.355 Base-Backbone interact. energy: -0.163 local terms energy: -444.497274 where: bonds (distance) C4'-P energy: -77.846 bonds (distance) P-C4' energy: -76.780 flat angles C4'-P-C4' energy: -86.912 flat angles P-C4'-P energy: -65.640 tors. eta vs tors. theta energy: -137.319 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1471.375552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.375552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.171051 (E_RNA) where: Base-Base interactions energy: -1048.997 where: short stacking energy: -458.047 Base-Backbone interact. energy: -1.335 local terms energy: -422.838754 where: bonds (distance) C4'-P energy: -66.222 bonds (distance) P-C4' energy: -74.209 flat angles C4'-P-C4' energy: -93.586 flat angles P-C4'-P energy: -57.348 tors. eta vs tors. theta energy: -131.473 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1436.349374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.349374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.461977 (E_RNA) where: Base-Base interactions energy: -1032.563 where: short stacking energy: -436.455 Base-Backbone interact. energy: -1.789 local terms energy: -404.110632 where: bonds (distance) C4'-P energy: -65.787 bonds (distance) P-C4' energy: -68.854 flat angles C4'-P-C4' energy: -91.381 flat angles P-C4'-P energy: -52.557 tors. eta vs tors. theta energy: -125.531 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1335.480085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.480085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.450977 (E_RNA) where: Base-Base interactions energy: -949.387 where: short stacking energy: -385.343 Base-Backbone interact. energy: -0.600 local terms energy: -387.463961 where: bonds (distance) C4'-P energy: -71.515 bonds (distance) P-C4' energy: -67.122 flat angles C4'-P-C4' energy: -83.178 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -121.032 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1284.100764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.100764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.500944 (E_RNA) where: Base-Base interactions energy: -905.433 where: short stacking energy: -377.381 Base-Backbone interact. energy: -0.599 local terms energy: -380.468572 where: bonds (distance) C4'-P energy: -81.549 bonds (distance) P-C4' energy: -69.526 flat angles C4'-P-C4' energy: -76.243 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -107.359 Dist. restrs. and SS energy: 2.400 (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: 104 Temperature: 1.300000 Total energy: -1259.093111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.093111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.663511 (E_RNA) where: Base-Base interactions energy: -883.245 where: short stacking energy: -358.350 Base-Backbone interact. energy: -0.396 local terms energy: -377.022304 where: bonds (distance) C4'-P energy: -66.969 bonds (distance) P-C4' energy: -72.549 flat angles C4'-P-C4' energy: -80.687 flat angles P-C4'-P energy: -44.692 tors. eta vs tors. theta energy: -112.125 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1145.581968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.581968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.337593 (E_RNA) where: Base-Base interactions energy: -813.628 where: short stacking energy: -352.847 Base-Backbone interact. energy: -3.382 local terms energy: -329.327695 where: bonds (distance) C4'-P energy: -70.969 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -47.447 tors. eta vs tors. theta energy: -84.118 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1612.447392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.447392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.871248 (E_RNA) where: Base-Base interactions energy: -1131.364 where: short stacking energy: -501.040 Base-Backbone interact. energy: -1.663 local terms energy: -480.843985 where: bonds (distance) C4'-P energy: -85.949 bonds (distance) P-C4' energy: -83.645 flat angles C4'-P-C4' energy: -91.846 flat angles P-C4'-P energy: -70.064 tors. eta vs tors. theta energy: -149.340 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1575.917470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.917470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.067718 (E_RNA) where: Base-Base interactions energy: -1122.556 where: short stacking energy: -502.702 Base-Backbone interact. energy: -1.132 local terms energy: -454.379053 where: bonds (distance) C4'-P energy: -68.533 bonds (distance) P-C4' energy: -75.738 flat angles C4'-P-C4' energy: -91.464 flat angles P-C4'-P energy: -65.179 tors. eta vs tors. theta energy: -153.466 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1538.857614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.857614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.199931 (E_RNA) where: Base-Base interactions energy: -1095.464 where: short stacking energy: -447.093 Base-Backbone interact. energy: -0.718 local terms energy: -443.017668 where: bonds (distance) C4'-P energy: -82.975 bonds (distance) P-C4' energy: -77.229 flat angles C4'-P-C4' energy: -87.797 flat angles P-C4'-P energy: -62.139 tors. eta vs tors. theta energy: -132.878 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1514.345741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.345741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.789847 (E_RNA) where: Base-Base interactions energy: -1052.713 where: short stacking energy: -459.976 Base-Backbone interact. energy: -1.359 local terms energy: -461.717973 where: bonds (distance) C4'-P energy: -84.011 bonds (distance) P-C4' energy: -86.682 flat angles C4'-P-C4' energy: -97.092 flat angles P-C4'-P energy: -56.919 tors. eta vs tors. theta energy: -137.014 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1464.096256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.096256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.064175 (E_RNA) where: Base-Base interactions energy: -1043.841 where: short stacking energy: -458.724 Base-Backbone interact. energy: -0.824 local terms energy: -420.400018 where: bonds (distance) C4'-P energy: -77.576 bonds (distance) P-C4' energy: -69.378 flat angles C4'-P-C4' energy: -81.265 flat angles P-C4'-P energy: -56.946 tors. eta vs tors. theta energy: -135.235 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1405.043481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.043481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.594014 (E_RNA) where: Base-Base interactions energy: -1006.230 where: short stacking energy: -428.692 Base-Backbone interact. energy: -0.527 local terms energy: -400.837570 where: bonds (distance) C4'-P energy: -64.075 bonds (distance) P-C4' energy: -66.167 flat angles C4'-P-C4' energy: -80.870 flat angles P-C4'-P energy: -60.612 tors. eta vs tors. theta energy: -129.114 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1372.734739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.734739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.552214 (E_RNA) where: Base-Base interactions energy: -990.091 where: short stacking energy: -425.319 Base-Backbone interact. energy: -0.201 local terms energy: -384.260752 where: bonds (distance) C4'-P energy: -61.169 bonds (distance) P-C4' energy: -64.144 flat angles C4'-P-C4' energy: -83.227 flat angles P-C4'-P energy: -50.955 tors. eta vs tors. theta energy: -124.766 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1247.959269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.959269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.238557 (E_RNA) where: Base-Base interactions energy: -904.220 where: short stacking energy: -395.614 Base-Backbone interact. energy: -1.239 local terms energy: -343.778969 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -80.147 flat angles P-C4'-P energy: -52.376 tors. eta vs tors. theta energy: -106.917 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1258.645690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.645690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.222731 (E_RNA) where: Base-Base interactions energy: -910.236 where: short stacking energy: -381.939 Base-Backbone interact. energy: -0.393 local terms energy: -351.594290 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -80.624 flat angles P-C4'-P energy: -51.708 tors. eta vs tors. theta energy: -111.539 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1108.645606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.645606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.447513 (E_RNA) where: Base-Base interactions energy: -792.022 where: short stacking energy: -347.193 Base-Backbone interact. energy: 0.472 local terms energy: -318.897672 where: bonds (distance) C4'-P energy: -67.337 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -62.133 flat angles P-C4'-P energy: -59.361 tors. eta vs tors. theta energy: -90.486 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1597.019537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.019537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.531104 (E_RNA) where: Base-Base interactions energy: -1144.241 where: short stacking energy: -488.331 Base-Backbone interact. energy: -1.814 local terms energy: -451.475970 where: bonds (distance) C4'-P energy: -71.482 bonds (distance) P-C4' energy: -77.335 flat angles C4'-P-C4' energy: -92.276 flat angles P-C4'-P energy: -59.130 tors. eta vs tors. theta energy: -151.253 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1573.215031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.215031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.382644 (E_RNA) where: Base-Base interactions energy: -1099.707 where: short stacking energy: -486.848 Base-Backbone interact. energy: 0.805 local terms energy: -475.480829 where: bonds (distance) C4'-P energy: -83.205 bonds (distance) P-C4' energy: -80.501 flat angles C4'-P-C4' energy: -97.548 flat angles P-C4'-P energy: -68.715 tors. eta vs tors. theta energy: -145.511 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1514.879120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.879120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.665189 (E_RNA) where: Base-Base interactions energy: -1092.359 where: short stacking energy: -442.613 Base-Backbone interact. energy: 1.370 local terms energy: -424.676345 where: bonds (distance) C4'-P energy: -73.248 bonds (distance) P-C4' energy: -76.221 flat angles C4'-P-C4' energy: -91.689 flat angles P-C4'-P energy: -61.495 tors. eta vs tors. theta energy: -122.024 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1515.982305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.982305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.295213 (E_RNA) where: Base-Base interactions energy: -1074.834 where: short stacking energy: -474.378 Base-Backbone interact. energy: -0.183 local terms energy: -442.278982 where: bonds (distance) C4'-P energy: -75.432 bonds (distance) P-C4' energy: -66.627 flat angles C4'-P-C4' energy: -92.142 flat angles P-C4'-P energy: -67.997 tors. eta vs tors. theta energy: -140.081 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1454.352511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.352511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.669316 (E_RNA) where: Base-Base interactions energy: -1016.983 where: short stacking energy: -460.705 Base-Backbone interact. energy: -1.743 local terms energy: -436.942876 where: bonds (distance) C4'-P energy: -72.411 bonds (distance) P-C4' energy: -72.119 flat angles C4'-P-C4' energy: -90.407 flat angles P-C4'-P energy: -61.949 tors. eta vs tors. theta energy: -140.056 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1394.254786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.254786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.127752 (E_RNA) where: Base-Base interactions energy: -1016.759 where: short stacking energy: -417.961 Base-Backbone interact. energy: 1.268 local terms energy: -380.636146 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -63.264 flat angles C4'-P-C4' energy: -75.222 flat angles P-C4'-P energy: -56.224 tors. eta vs tors. theta energy: -123.528 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1326.056773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.056773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.646523 (E_RNA) where: Base-Base interactions energy: -920.675 where: short stacking energy: -386.338 Base-Backbone interact. energy: -0.876 local terms energy: -406.095373 where: bonds (distance) C4'-P energy: -68.289 bonds (distance) P-C4' energy: -70.660 flat angles C4'-P-C4' energy: -91.804 flat angles P-C4'-P energy: -52.921 tors. eta vs tors. theta energy: -122.423 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1263.181763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.181763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.536754 (E_RNA) where: Base-Base interactions energy: -900.426 where: short stacking energy: -388.463 Base-Backbone interact. energy: 0.407 local terms energy: -365.517226 where: bonds (distance) C4'-P energy: -63.824 bonds (distance) P-C4' energy: -61.745 flat angles C4'-P-C4' energy: -88.902 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -105.664 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1140.505876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.505876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.893571 (E_RNA) where: Base-Base interactions energy: -807.548 where: short stacking energy: -344.336 Base-Backbone interact. energy: 0.412 local terms energy: -334.757605 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -61.430 flat angles C4'-P-C4' energy: -80.841 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1213.391644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.391644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.513920 (E_RNA) where: Base-Base interactions energy: -881.573 where: short stacking energy: -366.750 Base-Backbone interact. energy: -0.398 local terms energy: -332.543698 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -57.735 flat angles C4'-P-C4' energy: -67.365 flat angles P-C4'-P energy: -50.585 tors. eta vs tors. theta energy: -102.214 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1618.430407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.430407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.511072 (E_RNA) where: Base-Base interactions energy: -1140.752 where: short stacking energy: -490.983 Base-Backbone interact. energy: -1.415 local terms energy: -478.343865 where: bonds (distance) C4'-P energy: -81.172 bonds (distance) P-C4' energy: -85.747 flat angles C4'-P-C4' energy: -96.933 flat angles P-C4'-P energy: -67.944 tors. eta vs tors. theta energy: -146.548 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1561.364294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.364294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.567469 (E_RNA) where: Base-Base interactions energy: -1110.351 where: short stacking energy: -484.677 Base-Backbone interact. energy: 0.099 local terms energy: -452.314696 where: bonds (distance) C4'-P energy: -72.384 bonds (distance) P-C4' energy: -81.675 flat angles C4'-P-C4' energy: -93.197 flat angles P-C4'-P energy: -67.701 tors. eta vs tors. theta energy: -137.357 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1527.535873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.535873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.178244 (E_RNA) where: Base-Base interactions energy: -1100.237 where: short stacking energy: -466.240 Base-Backbone interact. energy: -1.049 local terms energy: -426.892759 where: bonds (distance) C4'-P energy: -68.794 bonds (distance) P-C4' energy: -75.752 flat angles C4'-P-C4' energy: -85.866 flat angles P-C4'-P energy: -65.556 tors. eta vs tors. theta energy: -130.925 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1511.959433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.959433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.490064 (E_RNA) where: Base-Base interactions energy: -1065.663 where: short stacking energy: -461.124 Base-Backbone interact. energy: -0.356 local terms energy: -446.471143 where: bonds (distance) C4'-P energy: -74.969 bonds (distance) P-C4' energy: -76.727 flat angles C4'-P-C4' energy: -90.645 flat angles P-C4'-P energy: -66.053 tors. eta vs tors. theta energy: -138.077 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1442.514597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.514597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.867881 (E_RNA) where: Base-Base interactions energy: -999.397 where: short stacking energy: -462.760 Base-Backbone interact. energy: -0.785 local terms energy: -444.685827 where: bonds (distance) C4'-P energy: -73.083 bonds (distance) P-C4' energy: -77.599 flat angles C4'-P-C4' energy: -100.701 flat angles P-C4'-P energy: -58.962 tors. eta vs tors. theta energy: -134.341 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1438.114910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.114910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.849947 (E_RNA) where: Base-Base interactions energy: -1027.317 where: short stacking energy: -431.582 Base-Backbone interact. energy: -0.121 local terms energy: -414.411817 where: bonds (distance) C4'-P energy: -66.151 bonds (distance) P-C4' energy: -76.718 flat angles C4'-P-C4' energy: -88.524 flat angles P-C4'-P energy: -55.195 tors. eta vs tors. theta energy: -127.823 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1326.447001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.447001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.274802 (E_RNA) where: Base-Base interactions energy: -948.311 where: short stacking energy: -405.623 Base-Backbone interact. energy: -1.442 local terms energy: -378.521701 where: bonds (distance) C4'-P energy: -70.785 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -79.191 flat angles P-C4'-P energy: -54.673 tors. eta vs tors. theta energy: -118.937 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1269.628654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.628654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.629029 (E_RNA) where: Base-Base interactions energy: -901.400 where: short stacking energy: -384.592 Base-Backbone interact. energy: 0.352 local terms energy: -371.580844 where: bonds (distance) C4'-P energy: -69.569 bonds (distance) P-C4' energy: -61.351 flat angles C4'-P-C4' energy: -85.336 flat angles P-C4'-P energy: -46.854 tors. eta vs tors. theta energy: -108.472 Dist. restrs. and SS energy: 3.000 (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: 107 Temperature: 1.300000 Total energy: -1156.899552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.899552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.232226 (E_RNA) where: Base-Base interactions energy: -802.965 where: short stacking energy: -349.797 Base-Backbone interact. energy: -0.795 local terms energy: -354.472307 where: bonds (distance) C4'-P energy: -78.094 bonds (distance) P-C4' energy: -70.596 flat angles C4'-P-C4' energy: -69.538 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -96.048 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1260.412686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.412686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.589329 (E_RNA) where: Base-Base interactions energy: -900.500 where: short stacking energy: -382.270 Base-Backbone interact. energy: 0.259 local terms energy: -364.348185 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -68.398 flat angles C4'-P-C4' energy: -81.046 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -115.754 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1619.711901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.711901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.485814 (E_RNA) where: Base-Base interactions energy: -1134.624 where: short stacking energy: -502.300 Base-Backbone interact. energy: -2.730 local terms energy: -484.131290 where: bonds (distance) C4'-P energy: -78.368 bonds (distance) P-C4' energy: -84.922 flat angles C4'-P-C4' energy: -96.651 flat angles P-C4'-P energy: -71.177 tors. eta vs tors. theta energy: -153.014 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1585.389222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.389222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.468314 (E_RNA) where: Base-Base interactions energy: -1116.734 where: short stacking energy: -490.148 Base-Backbone interact. energy: -0.653 local terms energy: -470.081777 where: bonds (distance) C4'-P energy: -79.613 bonds (distance) P-C4' energy: -71.989 flat angles C4'-P-C4' energy: -103.379 flat angles P-C4'-P energy: -65.778 tors. eta vs tors. theta energy: -149.324 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1535.536507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.536507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.366075 (E_RNA) where: Base-Base interactions energy: -1107.571 where: short stacking energy: -477.242 Base-Backbone interact. energy: -1.435 local terms energy: -427.360565 where: bonds (distance) C4'-P energy: -64.977 bonds (distance) P-C4' energy: -81.069 flat angles C4'-P-C4' energy: -91.321 flat angles P-C4'-P energy: -56.219 tors. eta vs tors. theta energy: -133.775 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1521.629242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.629242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.764858 (E_RNA) where: Base-Base interactions energy: -1076.864 where: short stacking energy: -448.313 Base-Backbone interact. energy: -0.888 local terms energy: -445.012700 where: bonds (distance) C4'-P energy: -79.402 bonds (distance) P-C4' energy: -81.516 flat angles C4'-P-C4' energy: -90.152 flat angles P-C4'-P energy: -63.844 tors. eta vs tors. theta energy: -130.098 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1443.226062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.226062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.810995 (E_RNA) where: Base-Base interactions energy: -1037.264 where: short stacking energy: -417.396 Base-Backbone interact. energy: -0.022 local terms energy: -408.525546 where: bonds (distance) C4'-P energy: -76.084 bonds (distance) P-C4' energy: -65.046 flat angles C4'-P-C4' energy: -90.406 flat angles P-C4'-P energy: -53.197 tors. eta vs tors. theta energy: -123.793 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1419.262805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.262805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.469470 (E_RNA) where: Base-Base interactions energy: -1005.764 where: short stacking energy: -441.586 Base-Backbone interact. energy: -1.233 local terms energy: -413.472504 where: bonds (distance) C4'-P energy: -67.460 bonds (distance) P-C4' energy: -70.687 flat angles C4'-P-C4' energy: -80.680 flat angles P-C4'-P energy: -58.123 tors. eta vs tors. theta energy: -136.523 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1272.767067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.767067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.325213 (E_RNA) where: Base-Base interactions energy: -888.737 where: short stacking energy: -372.867 Base-Backbone interact. energy: -0.488 local terms energy: -386.101021 where: bonds (distance) C4'-P energy: -73.530 bonds (distance) P-C4' energy: -73.763 flat angles C4'-P-C4' energy: -77.110 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -119.591 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1241.355052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.355052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.137845 (E_RNA) where: Base-Base interactions energy: -881.747 where: short stacking energy: -375.402 Base-Backbone interact. energy: -2.289 local terms energy: -359.102506 where: bonds (distance) C4'-P energy: -72.296 bonds (distance) P-C4' energy: -74.019 flat angles C4'-P-C4' energy: -78.083 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -97.034 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1250.761208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.761208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.856295 (E_RNA) where: Base-Base interactions energy: -885.480 where: short stacking energy: -371.286 Base-Backbone interact. energy: -0.818 local terms energy: -366.558588 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -62.788 flat angles C4'-P-C4' energy: -79.577 flat angles P-C4'-P energy: -61.546 tors. eta vs tors. theta energy: -107.867 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1120.784384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.784384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.174362 (E_RNA) where: Base-Base interactions energy: -778.467 where: short stacking energy: -330.882 Base-Backbone interact. energy: -0.542 local terms energy: -343.165436 where: bonds (distance) C4'-P energy: -58.827 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -81.384 flat angles P-C4'-P energy: -59.952 tors. eta vs tors. theta energy: -84.472 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1629.477806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.477806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.834612 (E_RNA) where: Base-Base interactions energy: -1151.486 where: short stacking energy: -503.861 Base-Backbone interact. energy: -2.399 local terms energy: -476.949289 where: bonds (distance) C4'-P energy: -73.051 bonds (distance) P-C4' energy: -88.429 flat angles C4'-P-C4' energy: -100.147 flat angles P-C4'-P energy: -67.790 tors. eta vs tors. theta energy: -147.532 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1585.679615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.679615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.665246 (E_RNA) where: Base-Base interactions energy: -1121.899 where: short stacking energy: -480.757 Base-Backbone interact. energy: -0.225 local terms energy: -466.541325 where: bonds (distance) C4'-P energy: -78.723 bonds (distance) P-C4' energy: -80.044 flat angles C4'-P-C4' energy: -93.357 flat angles P-C4'-P energy: -66.900 tors. eta vs tors. theta energy: -147.517 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1505.464852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.464852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.842185 (E_RNA) where: Base-Base interactions energy: -1068.929 where: short stacking energy: -450.107 Base-Backbone interact. energy: -2.253 local terms energy: -434.661099 where: bonds (distance) C4'-P energy: -79.709 bonds (distance) P-C4' energy: -63.070 flat angles C4'-P-C4' energy: -98.113 flat angles P-C4'-P energy: -57.393 tors. eta vs tors. theta energy: -136.377 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1498.461948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.461948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.853286 (E_RNA) where: Base-Base interactions energy: -1067.837 where: short stacking energy: -463.427 Base-Backbone interact. energy: -1.449 local terms energy: -430.566574 where: bonds (distance) C4'-P energy: -84.661 bonds (distance) P-C4' energy: -64.859 flat angles C4'-P-C4' energy: -87.641 flat angles P-C4'-P energy: -57.121 tors. eta vs tors. theta energy: -136.285 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1457.107776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.107776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.748779 (E_RNA) where: Base-Base interactions energy: -1069.124 where: short stacking energy: -440.279 Base-Backbone interact. energy: -1.054 local terms energy: -389.570984 where: bonds (distance) C4'-P energy: -64.232 bonds (distance) P-C4' energy: -66.851 flat angles C4'-P-C4' energy: -86.650 flat angles P-C4'-P energy: -48.482 tors. eta vs tors. theta energy: -123.355 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1363.047957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.047957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.797631 (E_RNA) where: Base-Base interactions energy: -958.055 where: short stacking energy: -409.621 Base-Backbone interact. energy: -1.345 local terms energy: -405.397240 where: bonds (distance) C4'-P energy: -77.382 bonds (distance) P-C4' energy: -78.737 flat angles C4'-P-C4' energy: -78.411 flat angles P-C4'-P energy: -52.762 tors. eta vs tors. theta energy: -118.105 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1334.588663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.588663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.493605 (E_RNA) where: Base-Base interactions energy: -955.933 where: short stacking energy: -402.919 Base-Backbone interact. energy: -0.316 local terms energy: -380.244089 where: bonds (distance) C4'-P energy: -64.695 bonds (distance) P-C4' energy: -62.958 flat angles C4'-P-C4' energy: -78.357 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -125.466 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1287.142560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.142560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.962833 (E_RNA) where: Base-Base interactions energy: -898.652 where: short stacking energy: -381.907 Base-Backbone interact. energy: -1.601 local terms energy: -388.709825 where: bonds (distance) C4'-P energy: -67.376 bonds (distance) P-C4' energy: -69.027 flat angles C4'-P-C4' energy: -88.277 flat angles P-C4'-P energy: -55.189 tors. eta vs tors. theta energy: -108.841 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1222.920127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.920127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.148409 (E_RNA) where: Base-Base interactions energy: -886.582 where: short stacking energy: -384.705 Base-Backbone interact. energy: -3.666 local terms energy: -338.900725 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -81.047 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -109.647 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1048.846243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.846243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.920950 (E_RNA) where: Base-Base interactions energy: -740.721 where: short stacking energy: -292.256 Base-Backbone interact. energy: -0.443 local terms energy: -309.756142 where: bonds (distance) C4'-P energy: -61.179 bonds (distance) P-C4' energy: -70.184 flat angles C4'-P-C4' energy: -69.691 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -70.998 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1619.140848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.140848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.421773 (E_RNA) where: Base-Base interactions energy: -1137.980 where: short stacking energy: -478.986 Base-Backbone interact. energy: -2.794 local terms energy: -479.647709 where: bonds (distance) C4'-P energy: -77.375 bonds (distance) P-C4' energy: -84.155 flat angles C4'-P-C4' energy: -99.914 flat angles P-C4'-P energy: -69.434 tors. eta vs tors. theta energy: -148.770 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1570.804918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.804918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.504418 (E_RNA) where: Base-Base interactions energy: -1119.476 where: short stacking energy: -485.826 Base-Backbone interact. energy: -0.481 local terms energy: -451.547543 where: bonds (distance) C4'-P energy: -73.431 bonds (distance) P-C4' energy: -79.024 flat angles C4'-P-C4' energy: -89.150 flat angles P-C4'-P energy: -63.569 tors. eta vs tors. theta energy: -146.374 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1509.971060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.971060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.155956 (E_RNA) where: Base-Base interactions energy: -1074.810 where: short stacking energy: -459.079 Base-Backbone interact. energy: -0.492 local terms energy: -434.853724 where: bonds (distance) C4'-P energy: -72.031 bonds (distance) P-C4' energy: -81.985 flat angles C4'-P-C4' energy: -89.995 flat angles P-C4'-P energy: -60.613 tors. eta vs tors. theta energy: -130.230 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1477.057008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.057008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.170867 (E_RNA) where: Base-Base interactions energy: -1031.117 where: short stacking energy: -459.418 Base-Backbone interact. energy: -1.567 local terms energy: -446.486269 where: bonds (distance) C4'-P energy: -76.739 bonds (distance) P-C4' energy: -79.082 flat angles C4'-P-C4' energy: -91.591 flat angles P-C4'-P energy: -66.851 tors. eta vs tors. theta energy: -132.223 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1431.194060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.194060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.680936 (E_RNA) where: Base-Base interactions energy: -1021.974 where: short stacking energy: -432.521 Base-Backbone interact. energy: -1.025 local terms energy: -409.681525 where: bonds (distance) C4'-P energy: -62.876 bonds (distance) P-C4' energy: -70.801 flat angles C4'-P-C4' energy: -90.647 flat angles P-C4'-P energy: -58.300 tors. eta vs tors. theta energy: -127.056 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1360.165954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.165954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.011921 (E_RNA) where: Base-Base interactions energy: -962.591 where: short stacking energy: -414.152 Base-Backbone interact. energy: 0.087 local terms energy: -398.508807 where: bonds (distance) C4'-P energy: -73.424 bonds (distance) P-C4' energy: -74.893 flat angles C4'-P-C4' energy: -75.209 flat angles P-C4'-P energy: -58.512 tors. eta vs tors. theta energy: -116.471 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1332.446856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.446856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.380186 (E_RNA) where: Base-Base interactions energy: -943.675 where: short stacking energy: -402.289 Base-Backbone interact. energy: -0.592 local terms energy: -390.113223 where: bonds (distance) C4'-P energy: -63.881 bonds (distance) P-C4' energy: -70.843 flat angles C4'-P-C4' energy: -82.309 flat angles P-C4'-P energy: -52.474 tors. eta vs tors. theta energy: -120.606 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1311.952266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.952266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.816082 (E_RNA) where: Base-Base interactions energy: -912.640 where: short stacking energy: -390.037 Base-Backbone interact. energy: -0.157 local terms energy: -401.018614 where: bonds (distance) C4'-P energy: -68.113 bonds (distance) P-C4' energy: -65.965 flat angles C4'-P-C4' energy: -87.729 flat angles P-C4'-P energy: -63.205 tors. eta vs tors. theta energy: -116.006 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1209.158605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.158605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.256093 (E_RNA) where: Base-Base interactions energy: -870.511 where: short stacking energy: -349.861 Base-Backbone interact. energy: -2.507 local terms energy: -337.238093 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -61.357 flat angles C4'-P-C4' energy: -81.962 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -96.761 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1072.941045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.941045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.335496 (E_RNA) where: Base-Base interactions energy: -755.147 where: short stacking energy: -314.724 Base-Backbone interact. energy: -1.058 local terms energy: -318.130612 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -61.395 flat angles C4'-P-C4' energy: -66.288 flat angles P-C4'-P energy: -52.649 tors. eta vs tors. theta energy: -79.564 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1620.600561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.600561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.955622 (E_RNA) where: Base-Base interactions energy: -1148.441 where: short stacking energy: -503.430 Base-Backbone interact. energy: -1.391 local terms energy: -471.123679 where: bonds (distance) C4'-P energy: -83.150 bonds (distance) P-C4' energy: -82.620 flat angles C4'-P-C4' energy: -89.023 flat angles P-C4'-P energy: -65.025 tors. eta vs tors. theta energy: -151.306 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1595.062579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.062579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.522056 (E_RNA) where: Base-Base interactions energy: -1127.851 where: short stacking energy: -503.888 Base-Backbone interact. energy: 1.719 local terms energy: -470.389707 where: bonds (distance) C4'-P energy: -73.565 bonds (distance) P-C4' energy: -77.107 flat angles C4'-P-C4' energy: -100.358 flat angles P-C4'-P energy: -72.124 tors. eta vs tors. theta energy: -147.236 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1510.018837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.018837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.624136 (E_RNA) where: Base-Base interactions energy: -1078.963 where: short stacking energy: -438.318 Base-Backbone interact. energy: -1.915 local terms energy: -429.746547 where: bonds (distance) C4'-P energy: -77.129 bonds (distance) P-C4' energy: -71.284 flat angles C4'-P-C4' energy: -92.768 flat angles P-C4'-P energy: -62.234 tors. eta vs tors. theta energy: -126.331 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1504.963085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.963085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.438343 (E_RNA) where: Base-Base interactions energy: -1057.715 where: short stacking energy: -469.303 Base-Backbone interact. energy: -0.656 local terms energy: -448.067319 where: bonds (distance) C4'-P energy: -71.102 bonds (distance) P-C4' energy: -87.352 flat angles C4'-P-C4' energy: -87.027 flat angles P-C4'-P energy: -61.814 tors. eta vs tors. theta energy: -140.773 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1412.668655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.668655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.484275 (E_RNA) where: Base-Base interactions energy: -993.750 where: short stacking energy: -431.017 Base-Backbone interact. energy: -1.707 local terms energy: -419.026778 where: bonds (distance) C4'-P energy: -68.554 bonds (distance) P-C4' energy: -73.526 flat angles C4'-P-C4' energy: -88.665 flat angles P-C4'-P energy: -61.195 tors. eta vs tors. theta energy: -127.086 Dist. restrs. and SS energy: 1.816 (S_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: 111 Temperature: 1.150000 Total energy: -1354.125933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.125933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.885239 (E_RNA) where: Base-Base interactions energy: -963.657 where: short stacking energy: -416.818 Base-Backbone interact. energy: -1.174 local terms energy: -390.053720 where: bonds (distance) C4'-P energy: -67.318 bonds (distance) P-C4' energy: -72.337 flat angles C4'-P-C4' energy: -78.201 flat angles P-C4'-P energy: -56.632 tors. eta vs tors. theta energy: -115.566 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1328.148597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.148597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.292544 (E_RNA) where: Base-Base interactions energy: -931.059 where: short stacking energy: -393.377 Base-Backbone interact. energy: -0.304 local terms energy: -398.929445 where: bonds (distance) C4'-P energy: -66.845 bonds (distance) P-C4' energy: -66.783 flat angles C4'-P-C4' energy: -84.414 flat angles P-C4'-P energy: -62.405 tors. eta vs tors. theta energy: -118.482 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1266.367317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.367317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.843492 (E_RNA) where: Base-Base interactions energy: -888.772 where: short stacking energy: -377.319 Base-Backbone interact. energy: 0.985 local terms energy: -379.056423 where: bonds (distance) C4'-P energy: -76.776 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -85.239 flat angles P-C4'-P energy: -46.268 tors. eta vs tors. theta energy: -109.968 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1194.152592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.152592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.667761 (E_RNA) where: Base-Base interactions energy: -868.149 where: short stacking energy: -371.953 Base-Backbone interact. energy: -2.059 local terms energy: -325.459816 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -61.808 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -51.598 tors. eta vs tors. theta energy: -100.565 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1075.586740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.586740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.505679 (E_RNA) where: Base-Base interactions energy: -775.390 where: short stacking energy: -340.679 Base-Backbone interact. energy: 2.910 local terms energy: -310.024825 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -55.035 flat angles C4'-P-C4' energy: -73.434 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -82.301 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1612.183975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.183975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.079794 (E_RNA) where: Base-Base interactions energy: -1132.473 where: short stacking energy: -494.626 Base-Backbone interact. energy: -1.336 local terms energy: -479.270269 where: bonds (distance) C4'-P energy: -81.404 bonds (distance) P-C4' energy: -83.802 flat angles C4'-P-C4' energy: -94.981 flat angles P-C4'-P energy: -68.594 tors. eta vs tors. theta energy: -150.489 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1599.288441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.288441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.377701 (E_RNA) where: Base-Base interactions energy: -1142.532 where: short stacking energy: -510.374 Base-Backbone interact. energy: -0.913 local terms energy: -456.931859 where: bonds (distance) C4'-P energy: -78.901 bonds (distance) P-C4' energy: -68.802 flat angles C4'-P-C4' energy: -99.738 flat angles P-C4'-P energy: -58.914 tors. eta vs tors. theta energy: -150.577 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1541.099173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.099173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.914632 (E_RNA) where: Base-Base interactions energy: -1093.169 where: short stacking energy: -475.760 Base-Backbone interact. energy: -0.509 local terms energy: -448.237342 where: bonds (distance) C4'-P energy: -63.407 bonds (distance) P-C4' energy: -83.842 flat angles C4'-P-C4' energy: -90.548 flat angles P-C4'-P energy: -61.175 tors. eta vs tors. theta energy: -149.266 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1481.029893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.029893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.656099 (E_RNA) where: Base-Base interactions energy: -1080.604 where: short stacking energy: -443.116 Base-Backbone interact. energy: -2.623 local terms energy: -398.429331 where: bonds (distance) C4'-P energy: -64.056 bonds (distance) P-C4' energy: -73.185 flat angles C4'-P-C4' energy: -88.971 flat angles P-C4'-P energy: -53.376 tors. eta vs tors. theta energy: -118.840 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1417.994451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.994451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.248100 (E_RNA) where: Base-Base interactions energy: -1020.643 where: short stacking energy: -447.286 Base-Backbone interact. energy: -2.520 local terms energy: -396.085014 where: bonds (distance) C4'-P energy: -58.725 bonds (distance) P-C4' energy: -71.449 flat angles C4'-P-C4' energy: -87.433 flat angles P-C4'-P energy: -55.115 tors. eta vs tors. theta energy: -123.363 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1384.085165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.085165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.030475 (E_RNA) where: Base-Base interactions energy: -977.646 where: short stacking energy: -420.390 Base-Backbone interact. energy: -0.936 local terms energy: -407.448319 where: bonds (distance) C4'-P energy: -76.975 bonds (distance) P-C4' energy: -70.808 flat angles C4'-P-C4' energy: -86.155 flat angles P-C4'-P energy: -53.274 tors. eta vs tors. theta energy: -120.237 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1320.681411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.681411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.379670 (E_RNA) where: Base-Base interactions energy: -941.599 where: short stacking energy: -392.280 Base-Backbone interact. energy: -1.803 local terms energy: -377.977952 where: bonds (distance) C4'-P energy: -68.187 bonds (distance) P-C4' energy: -61.266 flat angles C4'-P-C4' energy: -88.996 flat angles P-C4'-P energy: -56.209 tors. eta vs tors. theta energy: -103.320 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1322.820525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.820525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.043277 (E_RNA) where: Base-Base interactions energy: -932.316 where: short stacking energy: -401.670 Base-Backbone interact. energy: -1.732 local terms energy: -390.995162 where: bonds (distance) C4'-P energy: -65.764 bonds (distance) P-C4' energy: -68.085 flat angles C4'-P-C4' energy: -85.809 flat angles P-C4'-P energy: -55.256 tors. eta vs tors. theta energy: -116.082 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. 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: -1262.409846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.409846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.596723 (E_RNA) where: Base-Base interactions energy: -887.064 where: short stacking energy: -383.329 Base-Backbone interact. energy: -1.595 local terms energy: -375.937662 where: bonds (distance) C4'-P energy: -65.817 bonds (distance) P-C4' energy: -72.893 flat angles C4'-P-C4' energy: -82.521 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -116.939 Dist. restrs. and SS energy: 2.187 (S_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: -1090.289297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.289297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.280238 (E_RNA) where: Base-Base interactions energy: -784.908 where: short stacking energy: -330.340 Base-Backbone interact. energy: -0.627 local terms energy: -305.745227 where: bonds (distance) C4'-P energy: -60.482 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -75.426 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -84.914 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1626.161986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.161986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.166063 (E_RNA) where: Base-Base interactions energy: -1140.527 where: short stacking energy: -504.328 Base-Backbone interact. energy: -1.208 local terms energy: -485.430863 where: bonds (distance) C4'-P energy: -80.193 bonds (distance) P-C4' energy: -88.889 flat angles C4'-P-C4' energy: -100.115 flat angles P-C4'-P energy: -66.255 tors. eta vs tors. theta energy: -149.980 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1588.674103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.674103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.549636 (E_RNA) where: Base-Base interactions energy: -1118.695 where: short stacking energy: -496.112 Base-Backbone interact. energy: -1.605 local terms energy: -470.249480 where: bonds (distance) C4'-P energy: -82.534 bonds (distance) P-C4' energy: -75.728 flat angles C4'-P-C4' energy: -98.519 flat angles P-C4'-P energy: -67.838 tors. eta vs tors. theta energy: -145.630 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1571.566500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.566500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.092450 (E_RNA) where: Base-Base interactions energy: -1121.150 where: short stacking energy: -491.060 Base-Backbone interact. energy: -1.957 local terms energy: -448.985148 where: bonds (distance) C4'-P energy: -65.676 bonds (distance) P-C4' energy: -73.127 flat angles C4'-P-C4' energy: -102.655 flat angles P-C4'-P energy: -57.933 tors. eta vs tors. theta energy: -149.595 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1490.316485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.316485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.933730 (E_RNA) where: Base-Base interactions energy: -1068.481 where: short stacking energy: -467.565 Base-Backbone interact. energy: -2.465 local terms energy: -419.988369 where: bonds (distance) C4'-P energy: -64.427 bonds (distance) P-C4' energy: -70.943 flat angles C4'-P-C4' energy: -89.395 flat angles P-C4'-P energy: -61.635 tors. eta vs tors. theta energy: -133.589 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1426.429647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.429647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.547887 (E_RNA) where: Base-Base interactions energy: -1021.102 where: short stacking energy: -425.718 Base-Backbone interact. energy: 1.644 local terms energy: -408.090168 where: bonds (distance) C4'-P energy: -68.430 bonds (distance) P-C4' energy: -79.436 flat angles C4'-P-C4' energy: -84.862 flat angles P-C4'-P energy: -56.933 tors. eta vs tors. theta energy: -118.429 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1412.214553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.214553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.593215 (E_RNA) where: Base-Base interactions energy: -1028.495 where: short stacking energy: -425.937 Base-Backbone interact. energy: 0.196 local terms energy: -385.293492 where: bonds (distance) C4'-P energy: -67.691 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -83.072 flat angles P-C4'-P energy: -53.367 tors. eta vs tors. theta energy: -124.047 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1293.189406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.189406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.378613 (E_RNA) where: Base-Base interactions energy: -941.838 where: short stacking energy: -396.083 Base-Backbone interact. energy: -1.359 local terms energy: -351.181993 where: bonds (distance) C4'-P energy: -58.940 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -85.555 flat angles P-C4'-P energy: -43.666 tors. eta vs tors. theta energy: -112.147 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1296.123202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.123202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.517497 (E_RNA) where: Base-Base interactions energy: -908.634 where: short stacking energy: -392.293 Base-Backbone interact. energy: 0.561 local terms energy: -389.443755 where: bonds (distance) C4'-P energy: -64.227 bonds (distance) P-C4' energy: -70.215 flat angles C4'-P-C4' energy: -88.038 flat angles P-C4'-P energy: -48.731 tors. eta vs tors. theta energy: -118.233 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1285.059213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.059213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.472768 (E_RNA) where: Base-Base interactions energy: -916.663 where: short stacking energy: -359.407 Base-Backbone interact. energy: -2.031 local terms energy: -366.778924 where: bonds (distance) C4'-P energy: -61.420 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -82.525 flat angles P-C4'-P energy: -52.921 tors. eta vs tors. theta energy: -111.138 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1082.546309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.546309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.853783 (E_RNA) where: Base-Base interactions energy: -738.779 where: short stacking energy: -327.041 Base-Backbone interact. energy: -0.861 local terms energy: -344.213452 where: bonds (distance) C4'-P energy: -69.829 bonds (distance) P-C4' energy: -64.107 flat angles C4'-P-C4' energy: -74.706 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -90.972 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1612.553211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.553211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.540002 (E_RNA) where: Base-Base interactions energy: -1132.338 where: short stacking energy: -510.625 Base-Backbone interact. energy: -0.120 local terms energy: -481.082626 where: bonds (distance) C4'-P energy: -81.431 bonds (distance) P-C4' energy: -87.094 flat angles C4'-P-C4' energy: -97.387 flat angles P-C4'-P energy: -68.297 tors. eta vs tors. theta energy: -146.873 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1585.942561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.942561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.348228 (E_RNA) where: Base-Base interactions energy: -1131.493 where: short stacking energy: -493.980 Base-Backbone interact. energy: -1.805 local terms energy: -454.050647 where: bonds (distance) C4'-P energy: -74.233 bonds (distance) P-C4' energy: -71.217 flat angles C4'-P-C4' energy: -89.536 flat angles P-C4'-P energy: -65.917 tors. eta vs tors. theta energy: -153.148 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1531.431395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.431395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.209748 (E_RNA) where: Base-Base interactions energy: -1077.801 where: short stacking energy: -470.826 Base-Backbone interact. energy: -1.755 local terms energy: -453.652889 where: bonds (distance) C4'-P energy: -68.630 bonds (distance) P-C4' energy: -84.139 flat angles C4'-P-C4' energy: -90.751 flat angles P-C4'-P energy: -70.201 tors. eta vs tors. theta energy: -139.932 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1480.141363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.141363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.676380 (E_RNA) where: Base-Base interactions energy: -1063.929 where: short stacking energy: -454.167 Base-Backbone interact. energy: -1.485 local terms energy: -415.262790 where: bonds (distance) C4'-P energy: -68.063 bonds (distance) P-C4' energy: -68.591 flat angles C4'-P-C4' energy: -92.203 flat angles P-C4'-P energy: -57.562 tors. eta vs tors. theta energy: -128.843 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1420.088674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.088674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.966552 (E_RNA) where: Base-Base interactions energy: -1023.941 where: short stacking energy: -416.250 Base-Backbone interact. energy: 0.309 local terms energy: -398.334593 where: bonds (distance) C4'-P energy: -71.981 bonds (distance) P-C4' energy: -76.017 flat angles C4'-P-C4' energy: -81.778 flat angles P-C4'-P energy: -51.542 tors. eta vs tors. theta energy: -117.017 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1394.790520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.790520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.427647 (E_RNA) where: Base-Base interactions energy: -984.961 where: short stacking energy: -436.727 Base-Backbone interact. energy: -2.069 local terms energy: -408.398502 where: bonds (distance) C4'-P energy: -70.806 bonds (distance) P-C4' energy: -62.368 flat angles C4'-P-C4' energy: -80.107 flat angles P-C4'-P energy: -62.942 tors. eta vs tors. theta energy: -132.175 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1327.214678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.214678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.864491 (E_RNA) where: Base-Base interactions energy: -929.965 where: short stacking energy: -402.341 Base-Backbone interact. energy: -0.681 local terms energy: -397.218106 where: bonds (distance) C4'-P energy: -73.437 bonds (distance) P-C4' energy: -74.018 flat angles C4'-P-C4' energy: -80.417 flat angles P-C4'-P energy: -53.632 tors. eta vs tors. theta energy: -115.715 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1327.019615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.019615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.409805 (E_RNA) where: Base-Base interactions energy: -935.453 where: short stacking energy: -416.253 Base-Backbone interact. energy: -0.009 local terms energy: -392.947355 where: bonds (distance) C4'-P energy: -61.718 bonds (distance) P-C4' energy: -65.828 flat angles C4'-P-C4' energy: -88.335 flat angles P-C4'-P energy: -55.896 tors. eta vs tors. theta energy: -121.171 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1296.771364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.771364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.598858 (E_RNA) where: Base-Base interactions energy: -914.599 where: short stacking energy: -374.601 Base-Backbone interact. energy: -0.207 local terms energy: -382.792663 where: bonds (distance) C4'-P energy: -58.717 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -88.299 flat angles P-C4'-P energy: -62.715 tors. eta vs tors. theta energy: -117.782 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1108.404705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.404705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.276751 (E_RNA) where: Base-Base interactions energy: -794.237 where: short stacking energy: -337.396 Base-Backbone interact. energy: 2.147 local terms energy: -317.186328 where: bonds (distance) C4'-P energy: -81.424 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -65.155 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -74.861 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1595.517080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.517080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.373757 (E_RNA) where: Base-Base interactions energy: -1122.700 where: short stacking energy: -494.464 Base-Backbone interact. energy: -1.318 local terms energy: -472.355995 where: bonds (distance) C4'-P energy: -76.971 bonds (distance) P-C4' energy: -84.347 flat angles C4'-P-C4' energy: -94.845 flat angles P-C4'-P energy: -69.120 tors. eta vs tors. theta energy: -147.073 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1592.634724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.634724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.662455 (E_RNA) where: Base-Base interactions energy: -1113.146 where: short stacking energy: -488.648 Base-Backbone interact. energy: -1.125 local terms energy: -479.390935 where: bonds (distance) C4'-P energy: -74.974 bonds (distance) P-C4' energy: -84.050 flat angles C4'-P-C4' energy: -95.542 flat angles P-C4'-P energy: -72.139 tors. eta vs tors. theta energy: -152.686 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1541.979346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.979346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.537380 (E_RNA) where: Base-Base interactions energy: -1098.005 where: short stacking energy: -475.631 Base-Backbone interact. energy: -1.315 local terms energy: -443.217067 where: bonds (distance) C4'-P energy: -80.440 bonds (distance) P-C4' energy: -71.686 flat angles C4'-P-C4' energy: -89.502 flat angles P-C4'-P energy: -60.342 tors. eta vs tors. theta energy: -141.247 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1518.561861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.561861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.245663 (E_RNA) where: Base-Base interactions energy: -1089.913 where: short stacking energy: -450.561 Base-Backbone interact. energy: -3.695 local terms energy: -425.637378 where: bonds (distance) C4'-P energy: -74.231 bonds (distance) P-C4' energy: -74.369 flat angles C4'-P-C4' energy: -91.537 flat angles P-C4'-P energy: -56.708 tors. eta vs tors. theta energy: -128.791 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1422.221372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.221372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.482142 (E_RNA) where: Base-Base interactions energy: -1026.463 where: short stacking energy: -438.411 Base-Backbone interact. energy: -1.136 local terms energy: -394.882394 where: bonds (distance) C4'-P energy: -54.722 bonds (distance) P-C4' energy: -60.140 flat angles C4'-P-C4' energy: -89.736 flat angles P-C4'-P energy: -66.286 tors. eta vs tors. theta energy: -123.998 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1434.880407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.880407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.056544 (E_RNA) where: Base-Base interactions energy: -1006.327 where: short stacking energy: -434.699 Base-Backbone interact. energy: -1.201 local terms energy: -428.527891 where: bonds (distance) C4'-P energy: -76.997 bonds (distance) P-C4' energy: -70.914 flat angles C4'-P-C4' energy: -86.981 flat angles P-C4'-P energy: -67.160 tors. eta vs tors. theta energy: -126.475 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1300.966349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.966349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.431223 (E_RNA) where: Base-Base interactions energy: -929.323 where: short stacking energy: -384.649 Base-Backbone interact. energy: -1.524 local terms energy: -371.584460 where: bonds (distance) C4'-P energy: -67.700 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -84.974 flat angles P-C4'-P energy: -54.694 tors. eta vs tors. theta energy: -110.987 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1284.371074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.371074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.199790 (E_RNA) where: Base-Base interactions energy: -922.409 where: short stacking energy: -392.915 Base-Backbone interact. energy: -1.557 local terms energy: -361.233565 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -63.401 flat angles C4'-P-C4' energy: -78.479 flat angles P-C4'-P energy: -54.348 tors. eta vs tors. theta energy: -108.267 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1291.505832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.505832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.476251 (E_RNA) where: Base-Base interactions energy: -912.676 where: short stacking energy: -395.308 Base-Backbone interact. energy: -0.821 local terms energy: -379.979990 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -64.824 flat angles C4'-P-C4' energy: -87.019 flat angles P-C4'-P energy: -53.894 tors. eta vs tors. theta energy: -123.653 Dist. restrs. and SS energy: 1.970 (S_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: 115 Temperature: 1.350000 Total energy: -1066.377262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.377262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.780572 (E_RNA) where: Base-Base interactions energy: -738.724 where: short stacking energy: -311.701 Base-Backbone interact. energy: -1.392 local terms energy: -329.665195 where: bonds (distance) C4'-P energy: -65.252 bonds (distance) P-C4' energy: -61.420 flat angles C4'-P-C4' energy: -78.103 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -76.173 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1621.914838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.914838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.340354 (E_RNA) where: Base-Base interactions energy: -1142.027 where: short stacking energy: -495.879 Base-Backbone interact. energy: -0.755 local terms energy: -480.558165 where: bonds (distance) C4'-P energy: -80.390 bonds (distance) P-C4' energy: -84.494 flat angles C4'-P-C4' energy: -96.385 flat angles P-C4'-P energy: -68.871 tors. eta vs tors. theta energy: -150.419 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1586.639163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.639163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.110416 (E_RNA) where: Base-Base interactions energy: -1127.068 where: short stacking energy: -490.194 Base-Backbone interact. energy: -0.196 local terms energy: -459.846234 where: bonds (distance) C4'-P energy: -77.957 bonds (distance) P-C4' energy: -82.219 flat angles C4'-P-C4' energy: -93.357 flat angles P-C4'-P energy: -65.570 tors. eta vs tors. theta energy: -140.743 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1536.206298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.206298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.945107 (E_RNA) where: Base-Base interactions energy: -1119.629 where: short stacking energy: -474.739 Base-Backbone interact. energy: -3.407 local terms energy: -413.908839 where: bonds (distance) C4'-P energy: -70.859 bonds (distance) P-C4' energy: -71.857 flat angles C4'-P-C4' energy: -94.994 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -133.665 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1549.859462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.859462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.028597 (E_RNA) where: Base-Base interactions energy: -1082.609 where: short stacking energy: -469.111 Base-Backbone interact. energy: 0.492 local terms energy: -468.912272 where: bonds (distance) C4'-P energy: -82.099 bonds (distance) P-C4' energy: -83.256 flat angles C4'-P-C4' energy: -98.405 flat angles P-C4'-P energy: -62.795 tors. eta vs tors. theta energy: -142.357 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1465.826147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.826147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.580064 (E_RNA) where: Base-Base interactions energy: -1053.832 where: short stacking energy: -425.090 Base-Backbone interact. energy: 1.290 local terms energy: -414.038577 where: bonds (distance) C4'-P energy: -71.742 bonds (distance) P-C4' energy: -74.086 flat angles C4'-P-C4' energy: -85.320 flat angles P-C4'-P energy: -50.771 tors. eta vs tors. theta energy: -132.120 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1415.231390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.231390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.380193 (E_RNA) where: Base-Base interactions energy: -1006.503 where: short stacking energy: -434.862 Base-Backbone interact. energy: -0.245 local terms energy: -410.632092 where: bonds (distance) C4'-P energy: -77.538 bonds (distance) P-C4' energy: -65.906 flat angles C4'-P-C4' energy: -81.762 flat angles P-C4'-P energy: -58.112 tors. eta vs tors. theta energy: -127.314 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1330.076926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.076926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.595387 (E_RNA) where: Base-Base interactions energy: -948.213 where: short stacking energy: -391.317 Base-Backbone interact. energy: -2.242 local terms energy: -380.139666 where: bonds (distance) C4'-P energy: -67.818 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -81.733 flat angles P-C4'-P energy: -56.262 tors. eta vs tors. theta energy: -124.606 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1299.152166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.152166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.637066 (E_RNA) where: Base-Base interactions energy: -918.337 where: short stacking energy: -384.775 Base-Backbone interact. energy: 1.574 local terms energy: -385.874906 where: bonds (distance) C4'-P energy: -71.021 bonds (distance) P-C4' energy: -72.358 flat angles C4'-P-C4' energy: -88.415 flat angles P-C4'-P energy: -48.140 tors. eta vs tors. theta energy: -105.941 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1292.004145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.004145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.918703 (E_RNA) where: Base-Base interactions energy: -925.488 where: short stacking energy: -412.993 Base-Backbone interact. energy: 3.258 local terms energy: -372.688602 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -64.971 flat angles C4'-P-C4' energy: -80.874 flat angles P-C4'-P energy: -54.969 tors. eta vs tors. theta energy: -117.346 Dist. restrs. and SS energy: 2.915 (S_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: 116 Temperature: 1.350000 Total energy: -1077.424197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.424197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.228568 (E_RNA) where: Base-Base interactions energy: -775.471 where: short stacking energy: -336.181 Base-Backbone interact. energy: 1.100 local terms energy: -303.857549 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -67.196 flat angles P-C4'-P energy: -50.360 tors. eta vs tors. theta energy: -78.820 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1628.151632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.151632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.517205 (E_RNA) where: Base-Base interactions energy: -1149.346 where: short stacking energy: -511.626 Base-Backbone interact. energy: -1.536 local terms energy: -478.635801 where: bonds (distance) C4'-P energy: -88.171 bonds (distance) P-C4' energy: -80.590 flat angles C4'-P-C4' energy: -98.805 flat angles P-C4'-P energy: -63.182 tors. eta vs tors. theta energy: -147.888 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1597.658067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.658067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.304282 (E_RNA) where: Base-Base interactions energy: -1130.393 where: short stacking energy: -498.335 Base-Backbone interact. energy: -1.523 local terms energy: -466.387921 where: bonds (distance) C4'-P energy: -82.345 bonds (distance) P-C4' energy: -75.899 flat angles C4'-P-C4' energy: -90.518 flat angles P-C4'-P energy: -62.604 tors. eta vs tors. theta energy: -155.022 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1526.985647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.985647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.711366 (E_RNA) where: Base-Base interactions energy: -1103.129 where: short stacking energy: -444.759 Base-Backbone interact. energy: -0.625 local terms energy: -423.957356 where: bonds (distance) C4'-P energy: -79.791 bonds (distance) P-C4' energy: -75.582 flat angles C4'-P-C4' energy: -89.734 flat angles P-C4'-P energy: -54.337 tors. eta vs tors. theta energy: -124.513 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1513.126623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.126623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.125880 (E_RNA) where: Base-Base interactions energy: -1079.568 where: short stacking energy: -459.696 Base-Backbone interact. energy: -0.489 local terms energy: -434.068859 where: bonds (distance) C4'-P energy: -76.548 bonds (distance) P-C4' energy: -76.764 flat angles C4'-P-C4' energy: -80.818 flat angles P-C4'-P energy: -60.333 tors. eta vs tors. theta energy: -139.606 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1446.095928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.095928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.297540 (E_RNA) where: Base-Base interactions energy: -1024.222 where: short stacking energy: -430.128 Base-Backbone interact. energy: -2.404 local terms energy: -420.671209 where: bonds (distance) C4'-P energy: -69.693 bonds (distance) P-C4' energy: -66.156 flat angles C4'-P-C4' energy: -99.952 flat angles P-C4'-P energy: -62.455 tors. eta vs tors. theta energy: -122.416 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1390.057614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.057614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.992403 (E_RNA) where: Base-Base interactions energy: -989.642 where: short stacking energy: -417.451 Base-Backbone interact. energy: -0.925 local terms energy: -401.424899 where: bonds (distance) C4'-P energy: -76.990 bonds (distance) P-C4' energy: -70.213 flat angles C4'-P-C4' energy: -84.440 flat angles P-C4'-P energy: -47.117 tors. eta vs tors. theta energy: -122.665 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1340.699990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.699990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.897816 (E_RNA) where: Base-Base interactions energy: -956.363 where: short stacking energy: -424.047 Base-Backbone interact. energy: -2.315 local terms energy: -383.219418 where: bonds (distance) C4'-P energy: -66.321 bonds (distance) P-C4' energy: -74.176 flat angles C4'-P-C4' energy: -80.100 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -121.483 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1297.556527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.556527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.008331 (E_RNA) where: Base-Base interactions energy: -919.391 where: short stacking energy: -392.669 Base-Backbone interact. energy: -0.260 local terms energy: -380.357050 where: bonds (distance) C4'-P energy: -57.293 bonds (distance) P-C4' energy: -63.157 flat angles C4'-P-C4' energy: -77.439 flat angles P-C4'-P energy: -62.686 tors. eta vs tors. theta energy: -119.782 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1222.865291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.865291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.395489 (E_RNA) where: Base-Base interactions energy: -874.302 where: short stacking energy: -389.290 Base-Backbone interact. energy: -0.300 local terms energy: -350.794402 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -66.351 flat angles C4'-P-C4' energy: -79.519 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -101.557 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1114.705905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.705905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.760051 (E_RNA) where: Base-Base interactions energy: -804.160 where: short stacking energy: -327.531 Base-Backbone interact. energy: 4.952 local terms energy: -316.552285 where: bonds (distance) C4'-P energy: -60.268 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -65.528 flat angles P-C4'-P energy: -55.029 tors. eta vs tors. theta energy: -83.800 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1623.855932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.855932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.693754 (E_RNA) where: Base-Base interactions energy: -1145.616 where: short stacking energy: -516.751 Base-Backbone interact. energy: -0.981 local terms energy: -479.097225 where: bonds (distance) C4'-P energy: -85.059 bonds (distance) P-C4' energy: -90.109 flat angles C4'-P-C4' energy: -90.097 flat angles P-C4'-P energy: -66.541 tors. eta vs tors. theta energy: -147.291 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1573.954315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.954315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.209328 (E_RNA) where: Base-Base interactions energy: -1126.700 where: short stacking energy: -488.896 Base-Backbone interact. energy: -0.688 local terms energy: -446.820924 where: bonds (distance) C4'-P energy: -78.944 bonds (distance) P-C4' energy: -66.246 flat angles C4'-P-C4' energy: -95.230 flat angles P-C4'-P energy: -58.251 tors. eta vs tors. theta energy: -148.150 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1540.589775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.589775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.477679 (E_RNA) where: Base-Base interactions energy: -1089.882 where: short stacking energy: -460.597 Base-Backbone interact. energy: -3.651 local terms energy: -447.945172 where: bonds (distance) C4'-P energy: -81.954 bonds (distance) P-C4' energy: -83.275 flat angles C4'-P-C4' energy: -94.474 flat angles P-C4'-P energy: -58.103 tors. eta vs tors. theta energy: -130.139 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1524.354053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.354053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.815737 (E_RNA) where: Base-Base interactions energy: -1070.331 where: short stacking energy: -484.807 Base-Backbone interact. energy: -0.556 local terms energy: -453.929493 where: bonds (distance) C4'-P energy: -72.709 bonds (distance) P-C4' energy: -70.627 flat angles C4'-P-C4' energy: -96.539 flat angles P-C4'-P energy: -69.107 tors. eta vs tors. theta energy: -144.948 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1458.089021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.089021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.438751 (E_RNA) where: Base-Base interactions energy: -1053.345 where: short stacking energy: -427.306 Base-Backbone interact. energy: -2.159 local terms energy: -402.934142 where: bonds (distance) C4'-P energy: -71.610 bonds (distance) P-C4' energy: -81.868 flat angles C4'-P-C4' energy: -80.883 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -120.750 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1386.870855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.870855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.402629 (E_RNA) where: Base-Base interactions energy: -987.385 where: short stacking energy: -424.320 Base-Backbone interact. energy: -1.705 local terms energy: -399.312308 where: bonds (distance) C4'-P energy: -61.599 bonds (distance) P-C4' energy: -74.021 flat angles C4'-P-C4' energy: -85.018 flat angles P-C4'-P energy: -61.920 tors. eta vs tors. theta energy: -116.754 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1329.517507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.517507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.713998 (E_RNA) where: Base-Base interactions energy: -944.533 where: short stacking energy: -401.836 Base-Backbone interact. energy: -1.821 local terms energy: -384.359122 where: bonds (distance) C4'-P energy: -69.775 bonds (distance) P-C4' energy: -65.576 flat angles C4'-P-C4' energy: -75.013 flat angles P-C4'-P energy: -54.470 tors. eta vs tors. theta energy: -119.525 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1299.228073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.228073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.100986 (E_RNA) where: Base-Base interactions energy: -906.905 where: short stacking energy: -418.277 Base-Backbone interact. energy: -0.876 local terms energy: -392.319585 where: bonds (distance) C4'-P energy: -61.080 bonds (distance) P-C4' energy: -84.429 flat angles C4'-P-C4' energy: -80.326 flat angles P-C4'-P energy: -47.895 tors. eta vs tors. theta energy: -118.590 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1211.815384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.815384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.312810 (E_RNA) where: Base-Base interactions energy: -845.786 where: short stacking energy: -382.247 Base-Backbone interact. energy: -0.234 local terms energy: -368.292823 where: bonds (distance) C4'-P energy: -65.492 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -83.393 flat angles P-C4'-P energy: -49.864 tors. eta vs tors. theta energy: -115.759 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1094.267719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.267719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.252606 (E_RNA) where: Base-Base interactions energy: -766.303 where: short stacking energy: -318.964 Base-Backbone interact. energy: 3.698 local terms energy: -332.647884 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -79.043 flat angles P-C4'-P energy: -46.425 tors. eta vs tors. theta energy: -87.224 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1618.816288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.816288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.896522 (E_RNA) where: Base-Base interactions energy: -1147.762 where: short stacking energy: -506.231 Base-Backbone interact. energy: -0.163 local terms energy: -471.971184 where: bonds (distance) C4'-P energy: -87.425 bonds (distance) P-C4' energy: -76.355 flat angles C4'-P-C4' energy: -98.657 flat angles P-C4'-P energy: -58.089 tors. eta vs tors. theta energy: -151.446 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1578.766368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.766368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.377654 (E_RNA) where: Base-Base interactions energy: -1124.576 where: short stacking energy: -505.510 Base-Backbone interact. energy: -0.069 local terms energy: -454.732481 where: bonds (distance) C4'-P energy: -70.896 bonds (distance) P-C4' energy: -83.421 flat angles C4'-P-C4' energy: -87.435 flat angles P-C4'-P energy: -66.992 tors. eta vs tors. theta energy: -145.989 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1526.239346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.239346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.791736 (E_RNA) where: Base-Base interactions energy: -1090.197 where: short stacking energy: -450.692 Base-Backbone interact. energy: -0.372 local terms energy: -436.222937 where: bonds (distance) C4'-P energy: -74.045 bonds (distance) P-C4' energy: -81.790 flat angles C4'-P-C4' energy: -91.309 flat angles P-C4'-P energy: -57.179 tors. eta vs tors. theta energy: -131.900 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1509.194723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.194723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.145953 (E_RNA) where: Base-Base interactions energy: -1082.076 where: short stacking energy: -467.810 Base-Backbone interact. energy: 0.083 local terms energy: -428.152651 where: bonds (distance) C4'-P energy: -60.726 bonds (distance) P-C4' energy: -74.896 flat angles C4'-P-C4' energy: -85.932 flat angles P-C4'-P energy: -63.360 tors. eta vs tors. theta energy: -143.238 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1449.805553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.805553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.235441 (E_RNA) where: Base-Base interactions energy: -1057.306 where: short stacking energy: -424.761 Base-Backbone interact. energy: -0.355 local terms energy: -392.574624 where: bonds (distance) C4'-P energy: -69.004 bonds (distance) P-C4' energy: -67.072 flat angles C4'-P-C4' energy: -85.423 flat angles P-C4'-P energy: -56.639 tors. eta vs tors. theta energy: -114.438 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1427.875076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.875076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.415777 (E_RNA) where: Base-Base interactions energy: -1021.897 where: short stacking energy: -433.316 Base-Backbone interact. energy: -0.300 local terms energy: -407.219414 where: bonds (distance) C4'-P energy: -59.626 bonds (distance) P-C4' energy: -78.309 flat angles C4'-P-C4' energy: -83.274 flat angles P-C4'-P energy: -59.986 tors. eta vs tors. theta energy: -126.024 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1324.944933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.944933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.576856 (E_RNA) where: Base-Base interactions energy: -942.597 where: short stacking energy: -402.461 Base-Backbone interact. energy: 0.364 local terms energy: -383.344057 where: bonds (distance) C4'-P energy: -79.094 bonds (distance) P-C4' energy: -63.193 flat angles C4'-P-C4' energy: -78.493 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -121.530 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1221.240964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.240964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.576049 (E_RNA) where: Base-Base interactions energy: -854.840 where: short stacking energy: -373.949 Base-Backbone interact. energy: 0.218 local terms energy: -366.954016 where: bonds (distance) C4'-P energy: -67.283 bonds (distance) P-C4' energy: -62.266 flat angles C4'-P-C4' energy: -70.235 flat angles P-C4'-P energy: -54.695 tors. eta vs tors. theta energy: -112.475 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1272.570526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.570526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.838815 (E_RNA) where: Base-Base interactions energy: -897.691 where: short stacking energy: -388.985 Base-Backbone interact. energy: 1.653 local terms energy: -377.801331 where: bonds (distance) C4'-P energy: -62.998 bonds (distance) P-C4' energy: -69.317 flat angles C4'-P-C4' energy: -80.754 flat angles P-C4'-P energy: -52.389 tors. eta vs tors. theta energy: -112.343 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1117.414272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.414272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.558001 (E_RNA) where: Base-Base interactions energy: -810.989 where: short stacking energy: -347.504 Base-Backbone interact. energy: -0.971 local terms energy: -306.598079 where: bonds (distance) C4'-P energy: -61.141 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -65.680 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -84.361 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1615.890857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.890857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.140605 (E_RNA) where: Base-Base interactions energy: -1121.905 where: short stacking energy: -500.773 Base-Backbone interact. energy: -1.085 local terms energy: -494.151267 where: bonds (distance) C4'-P energy: -78.073 bonds (distance) P-C4' energy: -84.321 flat angles C4'-P-C4' energy: -101.932 flat angles P-C4'-P energy: -73.531 tors. eta vs tors. theta energy: -156.294 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1567.342956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.342956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.869353 (E_RNA) where: Base-Base interactions energy: -1104.316 where: short stacking energy: -482.625 Base-Backbone interact. energy: -1.129 local terms energy: -462.425011 where: bonds (distance) C4'-P energy: -83.226 bonds (distance) P-C4' energy: -73.260 flat angles C4'-P-C4' energy: -93.494 flat angles P-C4'-P energy: -67.195 tors. eta vs tors. theta energy: -145.250 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1536.392534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.392534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.059333 (E_RNA) where: Base-Base interactions energy: -1119.440 where: short stacking energy: -457.233 Base-Backbone interact. energy: -1.696 local terms energy: -415.924072 where: bonds (distance) C4'-P energy: -61.235 bonds (distance) P-C4' energy: -76.489 flat angles C4'-P-C4' energy: -93.146 flat angles P-C4'-P energy: -55.994 tors. eta vs tors. theta energy: -129.059 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1486.071284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.071284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.449109 (E_RNA) where: Base-Base interactions energy: -1053.839 where: short stacking energy: -470.664 Base-Backbone interact. energy: 0.873 local terms energy: -434.482532 where: bonds (distance) C4'-P energy: -82.165 bonds (distance) P-C4' energy: -65.816 flat angles C4'-P-C4' energy: -96.791 flat angles P-C4'-P energy: -57.578 tors. eta vs tors. theta energy: -132.133 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1454.975119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.975119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.293763 (E_RNA) where: Base-Base interactions energy: -1036.543 where: short stacking energy: -427.812 Base-Backbone interact. energy: -1.302 local terms energy: -418.449075 where: bonds (distance) C4'-P energy: -65.872 bonds (distance) P-C4' energy: -78.231 flat angles C4'-P-C4' energy: -81.260 flat angles P-C4'-P energy: -61.412 tors. eta vs tors. theta energy: -131.674 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1404.816845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.816845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.267042 (E_RNA) where: Base-Base interactions energy: -1006.925 where: short stacking energy: -418.169 Base-Backbone interact. energy: -0.570 local terms energy: -398.772265 where: bonds (distance) C4'-P energy: -58.770 bonds (distance) P-C4' energy: -78.853 flat angles C4'-P-C4' energy: -91.766 flat angles P-C4'-P energy: -51.549 tors. eta vs tors. theta energy: -117.834 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1296.398567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.398567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.527568 (E_RNA) where: Base-Base interactions energy: -925.608 where: short stacking energy: -389.016 Base-Backbone interact. energy: 1.360 local terms energy: -376.278585 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -71.020 flat angles C4'-P-C4' energy: -83.441 flat angles P-C4'-P energy: -58.208 tors. eta vs tors. theta energy: -111.564 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1257.597906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.597906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.321129 (E_RNA) where: Base-Base interactions energy: -868.660 where: short stacking energy: -402.739 Base-Backbone interact. energy: -1.298 local terms energy: -388.363323 where: bonds (distance) C4'-P energy: -61.269 bonds (distance) P-C4' energy: -71.772 flat angles C4'-P-C4' energy: -85.228 flat angles P-C4'-P energy: -49.900 tors. eta vs tors. theta energy: -120.194 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1268.885111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.885111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.896661 (E_RNA) where: Base-Base interactions energy: -906.399 where: short stacking energy: -364.268 Base-Backbone interact. energy: -0.749 local terms energy: -362.749327 where: bonds (distance) C4'-P energy: -62.560 bonds (distance) P-C4' energy: -78.479 flat angles C4'-P-C4' energy: -74.479 flat angles P-C4'-P energy: -49.204 tors. eta vs tors. theta energy: -98.027 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1163.853339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.853339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.973590 (E_RNA) where: Base-Base interactions energy: -830.154 where: short stacking energy: -338.341 Base-Backbone interact. energy: -0.861 local terms energy: -334.958328 where: bonds (distance) C4'-P energy: -64.559 bonds (distance) P-C4' energy: -77.420 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -46.821 tors. eta vs tors. theta energy: -89.280 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1609.237649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.237649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.490637 (E_RNA) where: Base-Base interactions energy: -1144.339 where: short stacking energy: -513.710 Base-Backbone interact. energy: -0.010 local terms energy: -466.142421 where: bonds (distance) C4'-P energy: -73.475 bonds (distance) P-C4' energy: -74.353 flat angles C4'-P-C4' energy: -95.915 flat angles P-C4'-P energy: -71.178 tors. eta vs tors. theta energy: -151.221 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1580.673714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.673714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.264352 (E_RNA) where: Base-Base interactions energy: -1128.830 where: short stacking energy: -496.501 Base-Backbone interact. energy: -0.313 local terms energy: -452.121071 where: bonds (distance) C4'-P energy: -75.677 bonds (distance) P-C4' energy: -65.766 flat angles C4'-P-C4' energy: -95.012 flat angles P-C4'-P energy: -68.139 tors. eta vs tors. theta energy: -147.527 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1562.337255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.337255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.123325 (E_RNA) where: Base-Base interactions energy: -1108.258 where: short stacking energy: -464.528 Base-Backbone interact. energy: -3.076 local terms energy: -451.790044 where: bonds (distance) C4'-P energy: -74.697 bonds (distance) P-C4' energy: -85.888 flat angles C4'-P-C4' energy: -98.668 flat angles P-C4'-P energy: -57.421 tors. eta vs tors. theta energy: -135.116 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1470.183218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.183218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.621034 (E_RNA) where: Base-Base interactions energy: -1039.044 where: short stacking energy: -431.634 Base-Backbone interact. energy: -1.674 local terms energy: -430.902614 where: bonds (distance) C4'-P energy: -83.214 bonds (distance) P-C4' energy: -72.979 flat angles C4'-P-C4' energy: -87.866 flat angles P-C4'-P energy: -59.346 tors. eta vs tors. theta energy: -127.498 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1413.603746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.603746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.627316 (E_RNA) where: Base-Base interactions energy: -1003.930 where: short stacking energy: -412.957 Base-Backbone interact. energy: -0.350 local terms energy: -410.347286 where: bonds (distance) C4'-P energy: -76.733 bonds (distance) P-C4' energy: -71.678 flat angles C4'-P-C4' energy: -87.449 flat angles P-C4'-P energy: -52.585 tors. eta vs tors. theta energy: -121.902 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1385.511593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.511593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.476140 (E_RNA) where: Base-Base interactions energy: -990.031 where: short stacking energy: -415.408 Base-Backbone interact. energy: -1.501 local terms energy: -394.944308 where: bonds (distance) C4'-P energy: -76.030 bonds (distance) P-C4' energy: -71.730 flat angles C4'-P-C4' energy: -76.347 flat angles P-C4'-P energy: -48.131 tors. eta vs tors. theta energy: -122.708 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1330.599778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.599778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.989159 (E_RNA) where: Base-Base interactions energy: -967.256 where: short stacking energy: -405.154 Base-Backbone interact. energy: -0.430 local terms energy: -365.302255 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -79.661 flat angles C4'-P-C4' energy: -73.619 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -122.296 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1301.124345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.124345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.500683 (E_RNA) where: Base-Base interactions energy: -931.476 where: short stacking energy: -382.723 Base-Backbone interact. energy: 1.353 local terms energy: -372.378076 where: bonds (distance) C4'-P energy: -64.553 bonds (distance) P-C4' energy: -59.666 flat angles C4'-P-C4' energy: -85.643 flat angles P-C4'-P energy: -56.895 tors. eta vs tors. theta energy: -105.622 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1227.637363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.637363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.942223 (E_RNA) where: Base-Base interactions energy: -873.868 where: short stacking energy: -372.517 Base-Backbone interact. energy: -0.111 local terms energy: -354.964086 where: bonds (distance) C4'-P energy: -66.096 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -78.107 flat angles P-C4'-P energy: -52.845 tors. eta vs tors. theta energy: -105.724 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1171.776267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.776267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.922410 (E_RNA) where: Base-Base interactions energy: -840.142 where: short stacking energy: -359.619 Base-Backbone interact. energy: 4.813 local terms energy: -339.593369 where: bonds (distance) C4'-P energy: -64.335 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -77.876 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -96.123 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1615.949577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.949577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.491211 (E_RNA) where: Base-Base interactions energy: -1161.597 where: short stacking energy: -514.937 Base-Backbone interact. energy: -0.322 local terms energy: -456.571628 where: bonds (distance) C4'-P energy: -66.825 bonds (distance) P-C4' energy: -72.368 flat angles C4'-P-C4' energy: -96.003 flat angles P-C4'-P energy: -67.658 tors. eta vs tors. theta energy: -153.718 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1589.581396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.581396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.920480 (E_RNA) where: Base-Base interactions energy: -1116.154 where: short stacking energy: -484.881 Base-Backbone interact. energy: -0.881 local terms energy: -473.885354 where: bonds (distance) C4'-P energy: -86.504 bonds (distance) P-C4' energy: -74.704 flat angles C4'-P-C4' energy: -96.085 flat angles P-C4'-P energy: -65.130 tors. eta vs tors. theta energy: -151.461 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1546.314614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.314614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.904800 (E_RNA) where: Base-Base interactions energy: -1120.648 where: short stacking energy: -463.508 Base-Backbone interact. energy: 0.065 local terms energy: -426.322055 where: bonds (distance) C4'-P energy: -66.246 bonds (distance) P-C4' energy: -69.557 flat angles C4'-P-C4' energy: -89.274 flat angles P-C4'-P energy: -64.604 tors. eta vs tors. theta energy: -136.641 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1495.032210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.032210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.479498 (E_RNA) where: Base-Base interactions energy: -1062.541 where: short stacking energy: -455.243 Base-Backbone interact. energy: -1.106 local terms energy: -431.832387 where: bonds (distance) C4'-P energy: -73.075 bonds (distance) P-C4' energy: -77.157 flat angles C4'-P-C4' energy: -89.865 flat angles P-C4'-P energy: -59.293 tors. eta vs tors. theta energy: -132.442 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1414.122553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.122553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.002450 (E_RNA) where: Base-Base interactions energy: -1000.265 where: short stacking energy: -436.521 Base-Backbone interact. energy: -2.363 local terms energy: -412.374822 where: bonds (distance) C4'-P energy: -66.317 bonds (distance) P-C4' energy: -72.824 flat angles C4'-P-C4' energy: -91.234 flat angles P-C4'-P energy: -59.052 tors. eta vs tors. theta energy: -122.948 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1382.635338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.635338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.698313 (E_RNA) where: Base-Base interactions energy: -983.985 where: short stacking energy: -408.744 Base-Backbone interact. energy: -1.132 local terms energy: -398.580990 where: bonds (distance) C4'-P energy: -72.721 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -84.200 flat angles P-C4'-P energy: -53.226 tors. eta vs tors. theta energy: -123.904 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1301.291495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.291495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.702044 (E_RNA) where: Base-Base interactions energy: -923.840 where: short stacking energy: -394.940 Base-Backbone interact. energy: 0.596 local terms energy: -379.457771 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -67.513 flat angles C4'-P-C4' energy: -88.080 flat angles P-C4'-P energy: -53.024 tors. eta vs tors. theta energy: -118.475 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1322.123858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.123858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.591103 (E_RNA) where: Base-Base interactions energy: -943.542 where: short stacking energy: -391.483 Base-Backbone interact. energy: -1.112 local terms energy: -377.936934 where: bonds (distance) C4'-P energy: -57.256 bonds (distance) P-C4' energy: -61.569 flat angles C4'-P-C4' energy: -83.394 flat angles P-C4'-P energy: -57.481 tors. eta vs tors. theta energy: -118.237 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1197.282452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.282452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.423206 (E_RNA) where: Base-Base interactions energy: -836.622 where: short stacking energy: -350.861 Base-Backbone interact. energy: -0.060 local terms energy: -361.740514 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -77.116 flat angles C4'-P-C4' energy: -82.709 flat angles P-C4'-P energy: -48.969 tors. eta vs tors. theta energy: -98.327 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1124.601518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.601518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.055827 (E_RNA) where: Base-Base interactions energy: -791.468 where: short stacking energy: -318.774 Base-Backbone interact. energy: 2.251 local terms energy: -337.838606 where: bonds (distance) C4'-P energy: -61.511 bonds (distance) P-C4' energy: -62.565 flat angles C4'-P-C4' energy: -82.803 flat angles P-C4'-P energy: -52.048 tors. eta vs tors. theta energy: -78.912 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1628.380289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.380289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.581168 (E_RNA) where: Base-Base interactions energy: -1156.623 where: short stacking energy: -505.280 Base-Backbone interact. energy: -1.413 local terms energy: -471.545270 where: bonds (distance) C4'-P energy: -82.898 bonds (distance) P-C4' energy: -75.839 flat angles C4'-P-C4' energy: -92.535 flat angles P-C4'-P energy: -69.007 tors. eta vs tors. theta energy: -151.267 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1564.121095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.121095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.909970 (E_RNA) where: Base-Base interactions energy: -1133.764 where: short stacking energy: -464.544 Base-Backbone interact. energy: -0.659 local terms energy: -430.486883 where: bonds (distance) C4'-P energy: -64.592 bonds (distance) P-C4' energy: -78.998 flat angles C4'-P-C4' energy: -92.212 flat angles P-C4'-P energy: -61.407 tors. eta vs tors. theta energy: -133.278 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1555.577828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.577828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.937523 (E_RNA) where: Base-Base interactions energy: -1114.014 where: short stacking energy: -474.446 Base-Backbone interact. energy: -1.790 local terms energy: -440.133367 where: bonds (distance) C4'-P energy: -65.919 bonds (distance) P-C4' energy: -75.642 flat angles C4'-P-C4' energy: -99.340 flat angles P-C4'-P energy: -57.573 tors. eta vs tors. theta energy: -141.659 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1515.803264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.803264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.817191 (E_RNA) where: Base-Base interactions energy: -1073.002 where: short stacking energy: -457.376 Base-Backbone interact. energy: -1.487 local terms energy: -442.327579 where: bonds (distance) C4'-P energy: -76.328 bonds (distance) P-C4' energy: -76.172 flat angles C4'-P-C4' energy: -91.590 flat angles P-C4'-P energy: -63.710 tors. eta vs tors. theta energy: -134.527 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1448.639245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.639245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.334879 (E_RNA) where: Base-Base interactions energy: -1045.494 where: short stacking energy: -442.384 Base-Backbone interact. energy: -1.170 local terms energy: -403.670393 where: bonds (distance) C4'-P energy: -61.971 bonds (distance) P-C4' energy: -74.125 flat angles C4'-P-C4' energy: -82.699 flat angles P-C4'-P energy: -62.011 tors. eta vs tors. theta energy: -122.864 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1425.032701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.032701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.763171 (E_RNA) where: Base-Base interactions energy: -1012.724 where: short stacking energy: -428.948 Base-Backbone interact. energy: -2.157 local terms energy: -412.882673 where: bonds (distance) C4'-P energy: -67.559 bonds (distance) P-C4' energy: -75.953 flat angles C4'-P-C4' energy: -86.770 flat angles P-C4'-P energy: -49.126 tors. eta vs tors. theta energy: -133.475 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1332.192047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.192047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.010884 (E_RNA) where: Base-Base interactions energy: -926.808 where: short stacking energy: -392.658 Base-Backbone interact. energy: -1.589 local terms energy: -404.613337 where: bonds (distance) C4'-P energy: -69.151 bonds (distance) P-C4' energy: -85.401 flat angles C4'-P-C4' energy: -81.374 flat angles P-C4'-P energy: -54.722 tors. eta vs tors. theta energy: -113.965 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1331.506619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.506619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.919496 (E_RNA) where: Base-Base interactions energy: -948.706 where: short stacking energy: -394.657 Base-Backbone interact. energy: -2.090 local terms energy: -381.123594 where: bonds (distance) C4'-P energy: -69.546 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -87.727 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -118.619 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1213.021161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.021161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.807556 (E_RNA) where: Base-Base interactions energy: -861.648 where: short stacking energy: -382.393 Base-Backbone interact. energy: -0.789 local terms energy: -351.370323 where: bonds (distance) C4'-P energy: -57.008 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -71.907 flat angles P-C4'-P energy: -56.840 tors. eta vs tors. theta energy: -104.682 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1159.482045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.482045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.254693 (E_RNA) where: Base-Base interactions energy: -816.852 where: short stacking energy: -353.807 Base-Backbone interact. energy: 1.947 local terms energy: -347.349715 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -56.964 flat angles C4'-P-C4' energy: -89.424 flat angles P-C4'-P energy: -48.999 tors. eta vs tors. theta energy: -100.820 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1605.351133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.351133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.510780 (E_RNA) where: Base-Base interactions energy: -1128.264 where: short stacking energy: -498.023 Base-Backbone interact. energy: -1.425 local terms energy: -476.821423 where: bonds (distance) C4'-P energy: -79.053 bonds (distance) P-C4' energy: -80.135 flat angles C4'-P-C4' energy: -92.468 flat angles P-C4'-P energy: -74.137 tors. eta vs tors. theta energy: -151.028 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1567.445591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.445591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.111817 (E_RNA) where: Base-Base interactions energy: -1131.752 where: short stacking energy: -472.368 Base-Backbone interact. energy: -1.788 local terms energy: -434.572338 where: bonds (distance) C4'-P energy: -69.718 bonds (distance) P-C4' energy: -74.792 flat angles C4'-P-C4' energy: -88.880 flat angles P-C4'-P energy: -65.641 tors. eta vs tors. theta energy: -135.542 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1554.317588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.317588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.970750 (E_RNA) where: Base-Base interactions energy: -1098.433 where: short stacking energy: -466.228 Base-Backbone interact. energy: -0.398 local terms energy: -456.139523 where: bonds (distance) C4'-P energy: -69.344 bonds (distance) P-C4' energy: -83.068 flat angles C4'-P-C4' energy: -89.463 flat angles P-C4'-P energy: -75.076 tors. eta vs tors. theta energy: -139.188 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1515.374786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.374786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.897652 (E_RNA) where: Base-Base interactions energy: -1067.247 where: short stacking energy: -468.299 Base-Backbone interact. energy: -0.013 local terms energy: -448.638218 where: bonds (distance) C4'-P energy: -72.890 bonds (distance) P-C4' energy: -72.703 flat angles C4'-P-C4' energy: -85.865 flat angles P-C4'-P energy: -68.854 tors. eta vs tors. theta energy: -148.326 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1468.154498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.154498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.823069 (E_RNA) where: Base-Base interactions energy: -1067.010 where: short stacking energy: -449.551 Base-Backbone interact. energy: 1.236 local terms energy: -404.049259 where: bonds (distance) C4'-P energy: -62.956 bonds (distance) P-C4' energy: -59.483 flat angles C4'-P-C4' energy: -90.606 flat angles P-C4'-P energy: -60.286 tors. eta vs tors. theta energy: -130.719 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1404.777762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.777762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.270884 (E_RNA) where: Base-Base interactions energy: -993.025 where: short stacking energy: -429.298 Base-Backbone interact. energy: -0.675 local terms energy: -412.571062 where: bonds (distance) C4'-P energy: -65.051 bonds (distance) P-C4' energy: -68.934 flat angles C4'-P-C4' energy: -89.075 flat angles P-C4'-P energy: -53.040 tors. eta vs tors. theta energy: -136.472 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1336.909919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.909919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.360792 (E_RNA) where: Base-Base interactions energy: -935.274 where: short stacking energy: -416.925 Base-Backbone interact. energy: -2.031 local terms energy: -400.055170 where: bonds (distance) C4'-P energy: -62.876 bonds (distance) P-C4' energy: -69.320 flat angles C4'-P-C4' energy: -89.451 flat angles P-C4'-P energy: -60.683 tors. eta vs tors. theta energy: -117.725 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1285.912583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.912583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.933689 (E_RNA) where: Base-Base interactions energy: -907.763 where: short stacking energy: -375.312 Base-Backbone interact. energy: 0.595 local terms energy: -379.765310 where: bonds (distance) C4'-P energy: -67.458 bonds (distance) P-C4' energy: -71.792 flat angles C4'-P-C4' energy: -84.859 flat angles P-C4'-P energy: -48.982 tors. eta vs tors. theta energy: -106.674 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1169.393834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.393834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.727392 (E_RNA) where: Base-Base interactions energy: -823.667 where: short stacking energy: -344.991 Base-Backbone interact. energy: 0.418 local terms energy: -348.478002 where: bonds (distance) C4'-P energy: -66.354 bonds (distance) P-C4' energy: -68.288 flat angles C4'-P-C4' energy: -76.924 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -90.678 Dist. restrs. and SS energy: 2.334 (S_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: 124 Temperature: 1.350000 Total energy: -1130.860552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.860552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.240554 (E_RNA) where: Base-Base interactions energy: -805.649 where: short stacking energy: -349.728 Base-Backbone interact. energy: 0.705 local terms energy: -329.295601 where: bonds (distance) C4'-P energy: -69.811 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -63.018 flat angles P-C4'-P energy: -48.153 tors. eta vs tors. theta energy: -92.224 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1610.323753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.323753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.393957 (E_RNA) where: Base-Base interactions energy: -1154.047 where: short stacking energy: -502.834 Base-Backbone interact. energy: -0.894 local terms energy: -456.452951 where: bonds (distance) C4'-P energy: -82.088 bonds (distance) P-C4' energy: -72.570 flat angles C4'-P-C4' energy: -89.573 flat angles P-C4'-P energy: -67.335 tors. eta vs tors. theta energy: -144.887 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1567.179611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.179611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.159266 (E_RNA) where: Base-Base interactions energy: -1126.438 where: short stacking energy: -473.426 Base-Backbone interact. energy: -2.356 local terms energy: -439.364655 where: bonds (distance) C4'-P energy: -78.386 bonds (distance) P-C4' energy: -71.226 flat angles C4'-P-C4' energy: -94.728 flat angles P-C4'-P energy: -56.194 tors. eta vs tors. theta energy: -138.831 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1529.042223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.042223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.579682 (E_RNA) where: Base-Base interactions energy: -1080.741 where: short stacking energy: -491.558 Base-Backbone interact. energy: -1.242 local terms energy: -448.596118 where: bonds (distance) C4'-P energy: -69.416 bonds (distance) P-C4' energy: -81.188 flat angles C4'-P-C4' energy: -89.767 flat angles P-C4'-P energy: -61.546 tors. eta vs tors. theta energy: -146.679 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1537.528221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.528221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.768211 (E_RNA) where: Base-Base interactions energy: -1075.965 where: short stacking energy: -472.242 Base-Backbone interact. energy: -1.159 local terms energy: -461.644308 where: bonds (distance) C4'-P energy: -83.923 bonds (distance) P-C4' energy: -79.313 flat angles C4'-P-C4' energy: -94.848 flat angles P-C4'-P energy: -60.467 tors. eta vs tors. theta energy: -143.093 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1501.229982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.229982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.922249 (E_RNA) where: Base-Base interactions energy: -1081.298 where: short stacking energy: -455.950 Base-Backbone interact. energy: -1.289 local terms energy: -420.334785 where: bonds (distance) C4'-P energy: -71.037 bonds (distance) P-C4' energy: -71.092 flat angles C4'-P-C4' energy: -89.650 flat angles P-C4'-P energy: -52.857 tors. eta vs tors. theta energy: -135.698 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1419.505284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.505284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.575504 (E_RNA) where: Base-Base interactions energy: -1002.982 where: short stacking energy: -425.119 Base-Backbone interact. energy: -0.523 local terms energy: -417.069763 where: bonds (distance) C4'-P energy: -73.490 bonds (distance) P-C4' energy: -78.912 flat angles C4'-P-C4' energy: -81.673 flat angles P-C4'-P energy: -56.101 tors. eta vs tors. theta energy: -126.894 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1350.853213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.853213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.761804 (E_RNA) where: Base-Base interactions energy: -972.647 where: short stacking energy: -421.111 Base-Backbone interact. energy: -0.530 local terms energy: -378.584826 where: bonds (distance) C4'-P energy: -78.598 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -79.604 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -124.706 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1299.246146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.246146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.352859 (E_RNA) where: Base-Base interactions energy: -937.197 where: short stacking energy: -392.487 Base-Backbone interact. energy: -0.868 local terms energy: -362.287706 where: bonds (distance) C4'-P energy: -61.426 bonds (distance) P-C4' energy: -60.624 flat angles C4'-P-C4' energy: -76.436 flat angles P-C4'-P energy: -52.379 tors. eta vs tors. theta energy: -111.422 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1180.911260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.911260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.946229 (E_RNA) where: Base-Base interactions energy: -835.170 where: short stacking energy: -353.579 Base-Backbone interact. energy: 0.870 local terms energy: -347.646265 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -64.908 flat angles C4'-P-C4' energy: -86.950 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -108.891 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1167.705662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.705662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.144144 (E_RNA) where: Base-Base interactions energy: -842.227 where: short stacking energy: -368.982 Base-Backbone interact. energy: -0.817 local terms energy: -325.099859 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -68.458 flat angles C4'-P-C4' energy: -66.580 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -98.169 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1616.209923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.209923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.571546 (E_RNA) where: Base-Base interactions energy: -1143.182 where: short stacking energy: -506.747 Base-Backbone interact. energy: -2.033 local terms energy: -471.355749 where: bonds (distance) C4'-P energy: -87.387 bonds (distance) P-C4' energy: -80.754 flat angles C4'-P-C4' energy: -92.385 flat angles P-C4'-P energy: -61.589 tors. eta vs tors. theta energy: -149.241 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1556.527464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.527464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.149700 (E_RNA) where: Base-Base interactions energy: -1111.006 where: short stacking energy: -487.185 Base-Backbone interact. energy: -1.063 local terms energy: -445.080854 where: bonds (distance) C4'-P energy: -71.515 bonds (distance) P-C4' energy: -79.839 flat angles C4'-P-C4' energy: -93.904 flat angles P-C4'-P energy: -60.261 tors. eta vs tors. theta energy: -139.562 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1553.121922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.121922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.839565 (E_RNA) where: Base-Base interactions energy: -1094.983 where: short stacking energy: -472.730 Base-Backbone interact. energy: -1.711 local terms energy: -457.144863 where: bonds (distance) C4'-P energy: -74.908 bonds (distance) P-C4' energy: -82.633 flat angles C4'-P-C4' energy: -91.837 flat angles P-C4'-P energy: -58.918 tors. eta vs tors. theta energy: -148.849 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1531.454771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.454771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.990738 (E_RNA) where: Base-Base interactions energy: -1093.082 where: short stacking energy: -474.312 Base-Backbone interact. energy: 0.371 local terms energy: -439.279565 where: bonds (distance) C4'-P energy: -67.049 bonds (distance) P-C4' energy: -79.335 flat angles C4'-P-C4' energy: -89.041 flat angles P-C4'-P energy: -61.021 tors. eta vs tors. theta energy: -142.834 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1472.145045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.145045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.725673 (E_RNA) where: Base-Base interactions energy: -1061.848 where: short stacking energy: -447.022 Base-Backbone interact. energy: -0.977 local terms energy: -411.900728 where: bonds (distance) C4'-P energy: -66.564 bonds (distance) P-C4' energy: -73.646 flat angles C4'-P-C4' energy: -85.866 flat angles P-C4'-P energy: -58.201 tors. eta vs tors. theta energy: -127.623 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1426.327420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.327420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.307864 (E_RNA) where: Base-Base interactions energy: -1009.416 where: short stacking energy: -448.797 Base-Backbone interact. energy: -1.100 local terms energy: -416.791828 where: bonds (distance) C4'-P energy: -67.158 bonds (distance) P-C4' energy: -62.074 flat angles C4'-P-C4' energy: -89.179 flat angles P-C4'-P energy: -60.143 tors. eta vs tors. theta energy: -138.238 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1302.408127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.408127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.712793 (E_RNA) where: Base-Base interactions energy: -940.338 where: short stacking energy: -389.989 Base-Backbone interact. energy: -0.891 local terms energy: -363.484173 where: bonds (distance) C4'-P energy: -59.427 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -76.494 flat angles P-C4'-P energy: -50.023 tors. eta vs tors. theta energy: -113.927 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1299.174944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.174944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.823360 (E_RNA) where: Base-Base interactions energy: -939.348 where: short stacking energy: -409.131 Base-Backbone interact. energy: 0.863 local terms energy: -361.338522 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -68.272 flat angles C4'-P-C4' energy: -76.636 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -116.376 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1228.823721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.823721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.063838 (E_RNA) where: Base-Base interactions energy: -883.535 where: short stacking energy: -374.924 Base-Backbone interact. energy: -2.504 local terms energy: -344.023944 where: bonds (distance) C4'-P energy: -63.677 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -81.117 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -110.691 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1163.962637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.962637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.087110 (E_RNA) where: Base-Base interactions energy: -841.270 where: short stacking energy: -349.719 Base-Backbone interact. energy: 0.692 local terms energy: -325.509106 where: bonds (distance) C4'-P energy: -65.948 bonds (distance) P-C4' energy: -60.860 flat angles C4'-P-C4' energy: -79.458 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -84.431 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1606.514406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.514406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.675522 (E_RNA) where: Base-Base interactions energy: -1151.592 where: short stacking energy: -515.537 Base-Backbone interact. energy: -1.058 local terms energy: -455.026009 where: bonds (distance) C4'-P energy: -63.340 bonds (distance) P-C4' energy: -74.625 flat angles C4'-P-C4' energy: -99.725 flat angles P-C4'-P energy: -67.936 tors. eta vs tors. theta energy: -149.399 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1571.704860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.704860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.934988 (E_RNA) where: Base-Base interactions energy: -1107.675 where: short stacking energy: -479.829 Base-Backbone interact. energy: -0.256 local terms energy: -464.003748 where: bonds (distance) C4'-P energy: -79.727 bonds (distance) P-C4' energy: -79.640 flat angles C4'-P-C4' energy: -95.078 flat angles P-C4'-P energy: -62.559 tors. eta vs tors. theta energy: -147.000 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1534.662666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.662666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.177056 (E_RNA) where: Base-Base interactions energy: -1084.067 where: short stacking energy: -467.348 Base-Backbone interact. energy: -1.002 local terms energy: -450.108450 where: bonds (distance) C4'-P energy: -77.692 bonds (distance) P-C4' energy: -71.619 flat angles C4'-P-C4' energy: -94.983 flat angles P-C4'-P energy: -70.197 tors. eta vs tors. theta energy: -135.618 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1495.052596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.052596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.813494 (E_RNA) where: Base-Base interactions energy: -1079.268 where: short stacking energy: -452.257 Base-Backbone interact. energy: -1.217 local terms energy: -416.328234 where: bonds (distance) C4'-P energy: -72.263 bonds (distance) P-C4' energy: -65.507 flat angles C4'-P-C4' energy: -76.170 flat angles P-C4'-P energy: -62.271 tors. eta vs tors. theta energy: -140.116 Dist. restrs. and SS energy: 1.761 (S_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: 127 Temperature: 1.100000 Total energy: -1483.323013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.323013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.792454 (E_RNA) where: Base-Base interactions energy: -1059.770 where: short stacking energy: -454.870 Base-Backbone interact. energy: -1.517 local terms energy: -422.505727 where: bonds (distance) C4'-P energy: -72.130 bonds (distance) P-C4' energy: -73.455 flat angles C4'-P-C4' energy: -88.725 flat angles P-C4'-P energy: -61.607 tors. eta vs tors. theta energy: -126.590 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1401.934674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.934674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.672401 (E_RNA) where: Base-Base interactions energy: -979.010 where: short stacking energy: -433.135 Base-Backbone interact. energy: 1.555 local terms energy: -426.217331 where: bonds (distance) C4'-P energy: -61.637 bonds (distance) P-C4' energy: -74.737 flat angles C4'-P-C4' energy: -93.400 flat angles P-C4'-P energy: -65.808 tors. eta vs tors. theta energy: -130.636 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1319.080015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.080015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.718841 (E_RNA) where: Base-Base interactions energy: -948.989 where: short stacking energy: -394.656 Base-Backbone interact. energy: -0.521 local terms energy: -370.209028 where: bonds (distance) C4'-P energy: -65.051 bonds (distance) P-C4' energy: -70.104 flat angles C4'-P-C4' energy: -76.086 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -114.721 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1273.799379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.799379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.813985 (E_RNA) where: Base-Base interactions energy: -898.210 where: short stacking energy: -374.033 Base-Backbone interact. energy: -0.648 local terms energy: -377.956261 where: bonds (distance) C4'-P energy: -61.613 bonds (distance) P-C4' energy: -68.513 flat angles C4'-P-C4' energy: -80.251 flat angles P-C4'-P energy: -55.362 tors. eta vs tors. theta energy: -112.218 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1219.259683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.259683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.836219 (E_RNA) where: Base-Base interactions energy: -861.356 where: short stacking energy: -360.890 Base-Backbone interact. energy: -0.517 local terms energy: -358.963276 where: bonds (distance) C4'-P energy: -67.485 bonds (distance) P-C4' energy: -65.185 flat angles C4'-P-C4' energy: -78.700 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -103.761 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1111.500528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.500528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.368125 (E_RNA) where: Base-Base interactions energy: -779.950 where: short stacking energy: -314.746 Base-Backbone interact. energy: 1.811 local terms energy: -334.228956 where: bonds (distance) C4'-P energy: -59.390 bonds (distance) P-C4' energy: -82.456 flat angles C4'-P-C4' energy: -68.762 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -79.981 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1621.696720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.696720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.914332 (E_RNA) where: Base-Base interactions energy: -1137.471 where: short stacking energy: -498.504 Base-Backbone interact. energy: -0.292 local terms energy: -485.150625 where: bonds (distance) C4'-P energy: -84.438 bonds (distance) P-C4' energy: -81.403 flat angles C4'-P-C4' energy: -99.508 flat angles P-C4'-P energy: -70.826 tors. eta vs tors. theta energy: -148.976 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1593.375442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.375442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.591444 (E_RNA) where: Base-Base interactions energy: -1133.511 where: short stacking energy: -502.236 Base-Backbone interact. energy: -0.402 local terms energy: -460.678821 where: bonds (distance) C4'-P energy: -76.753 bonds (distance) P-C4' energy: -65.041 flat angles C4'-P-C4' energy: -95.857 flat angles P-C4'-P energy: -69.901 tors. eta vs tors. theta energy: -153.126 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1528.997381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.997381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.785798 (E_RNA) where: Base-Base interactions energy: -1084.408 where: short stacking energy: -447.342 Base-Backbone interact. energy: -1.629 local terms energy: -443.749290 where: bonds (distance) C4'-P energy: -72.517 bonds (distance) P-C4' energy: -79.822 flat angles C4'-P-C4' energy: -95.861 flat angles P-C4'-P energy: -66.159 tors. eta vs tors. theta energy: -129.390 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1502.477483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.477483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.593174 (E_RNA) where: Base-Base interactions energy: -1059.941 where: short stacking energy: -461.089 Base-Backbone interact. energy: -0.620 local terms energy: -443.031535 where: bonds (distance) C4'-P energy: -73.070 bonds (distance) P-C4' energy: -78.633 flat angles C4'-P-C4' energy: -87.321 flat angles P-C4'-P energy: -62.853 tors. eta vs tors. theta energy: -141.154 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1456.010729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.010729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.223722 (E_RNA) where: Base-Base interactions energy: -1034.351 where: short stacking energy: -454.236 Base-Backbone interact. energy: -0.307 local terms energy: -424.566028 where: bonds (distance) C4'-P energy: -68.063 bonds (distance) P-C4' energy: -76.768 flat angles C4'-P-C4' energy: -86.277 flat angles P-C4'-P energy: -53.632 tors. eta vs tors. theta energy: -139.826 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1462.800199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.800199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.414601 (E_RNA) where: Base-Base interactions energy: -1031.533 where: short stacking energy: -423.529 Base-Backbone interact. energy: -1.519 local terms energy: -430.362440 where: bonds (distance) C4'-P energy: -84.070 bonds (distance) P-C4' energy: -85.509 flat angles C4'-P-C4' energy: -74.146 flat angles P-C4'-P energy: -60.118 tors. eta vs tors. theta energy: -126.520 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1336.225260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.225260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.341667 (E_RNA) where: Base-Base interactions energy: -952.016 where: short stacking energy: -387.943 Base-Backbone interact. energy: 0.520 local terms energy: -387.845839 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -79.566 flat angles C4'-P-C4' energy: -89.156 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -110.485 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1267.806439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.806439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.555291 (E_RNA) where: Base-Base interactions energy: -902.725 where: short stacking energy: -389.398 Base-Backbone interact. energy: 0.207 local terms energy: -366.037852 where: bonds (distance) C4'-P energy: -59.497 bonds (distance) P-C4' energy: -60.786 flat angles C4'-P-C4' energy: -77.260 flat angles P-C4'-P energy: -55.600 tors. eta vs tors. theta energy: -112.895 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1178.108401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.108401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.220496 (E_RNA) where: Base-Base interactions energy: -833.100 where: short stacking energy: -377.311 Base-Backbone interact. energy: -1.851 local terms energy: -345.268890 where: bonds (distance) C4'-P energy: -72.830 bonds (distance) P-C4' energy: -56.205 flat angles C4'-P-C4' energy: -77.879 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -93.242 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1125.532588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.532588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.931007 (E_RNA) where: Base-Base interactions energy: -785.211 where: short stacking energy: -329.529 Base-Backbone interact. energy: 2.304 local terms energy: -344.024488 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -73.446 flat angles C4'-P-C4' energy: -72.663 flat angles P-C4'-P energy: -52.270 tors. eta vs tors. theta energy: -95.935 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1604.086771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.086771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.065998 (E_RNA) where: Base-Base interactions energy: -1123.315 where: short stacking energy: -497.240 Base-Backbone interact. energy: -4.055 local terms energy: -477.696519 where: bonds (distance) C4'-P energy: -78.115 bonds (distance) P-C4' energy: -84.664 flat angles C4'-P-C4' energy: -97.028 flat angles P-C4'-P energy: -66.968 tors. eta vs tors. theta energy: -150.922 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1565.236245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.236245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.475172 (E_RNA) where: Base-Base interactions energy: -1092.015 where: short stacking energy: -489.543 Base-Backbone interact. energy: -2.202 local terms energy: -472.258395 where: bonds (distance) C4'-P energy: -79.406 bonds (distance) P-C4' energy: -77.671 flat angles C4'-P-C4' energy: -92.360 flat angles P-C4'-P energy: -73.025 tors. eta vs tors. theta energy: -149.797 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1533.697771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.697771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.263163 (E_RNA) where: Base-Base interactions energy: -1093.145 where: short stacking energy: -471.128 Base-Backbone interact. energy: -2.407 local terms energy: -438.711605 where: bonds (distance) C4'-P energy: -70.695 bonds (distance) P-C4' energy: -70.050 flat angles C4'-P-C4' energy: -92.636 flat angles P-C4'-P energy: -67.091 tors. eta vs tors. theta energy: -138.239 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1531.728059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.728059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.247110 (E_RNA) where: Base-Base interactions energy: -1093.453 where: short stacking energy: -490.322 Base-Backbone interact. energy: -2.241 local terms energy: -437.553183 where: bonds (distance) C4'-P energy: -68.820 bonds (distance) P-C4' energy: -76.849 flat angles C4'-P-C4' energy: -83.843 flat angles P-C4'-P energy: -59.166 tors. eta vs tors. theta energy: -148.875 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1454.327796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.327796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.081260 (E_RNA) where: Base-Base interactions energy: -1031.588 where: short stacking energy: -449.996 Base-Backbone interact. energy: -0.211 local terms energy: -423.282216 where: bonds (distance) C4'-P energy: -73.274 bonds (distance) P-C4' energy: -73.970 flat angles C4'-P-C4' energy: -88.296 flat angles P-C4'-P energy: -56.808 tors. eta vs tors. theta energy: -130.934 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1426.152315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.152315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.410482 (E_RNA) where: Base-Base interactions energy: -1032.150 where: short stacking energy: -435.046 Base-Backbone interact. energy: -1.423 local terms energy: -393.837582 where: bonds (distance) C4'-P energy: -65.093 bonds (distance) P-C4' energy: -75.683 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -50.291 tors. eta vs tors. theta energy: -130.971 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1333.163522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.163522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.235335 (E_RNA) where: Base-Base interactions energy: -968.893 where: short stacking energy: -398.518 Base-Backbone interact. energy: 7.637 local terms energy: -373.979370 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -68.147 flat angles C4'-P-C4' energy: -78.521 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -125.971 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1236.706530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.706530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.662944 (E_RNA) where: Base-Base interactions energy: -862.101 where: short stacking energy: -356.732 Base-Backbone interact. energy: -1.518 local terms energy: -374.043495 where: bonds (distance) C4'-P energy: -71.370 bonds (distance) P-C4' energy: -64.308 flat angles C4'-P-C4' energy: -86.309 flat angles P-C4'-P energy: -46.382 tors. eta vs tors. theta energy: -105.675 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1152.291004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.291004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.847531 (E_RNA) where: Base-Base interactions energy: -808.967 where: short stacking energy: -337.563 Base-Backbone interact. energy: -0.798 local terms energy: -345.082789 where: bonds (distance) C4'-P energy: -59.708 bonds (distance) P-C4' energy: -63.863 flat angles C4'-P-C4' energy: -78.127 flat angles P-C4'-P energy: -48.632 tors. eta vs tors. theta energy: -94.753 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1135.223380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.223380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.110323 (E_RNA) where: Base-Base interactions energy: -793.783 where: short stacking energy: -315.585 Base-Backbone interact. energy: -1.267 local terms energy: -342.060211 where: bonds (distance) C4'-P energy: -63.749 bonds (distance) P-C4' energy: -65.162 flat angles C4'-P-C4' energy: -75.463 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -90.268 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1616.189165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.189165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.960367 (E_RNA) where: Base-Base interactions energy: -1151.234 where: short stacking energy: -502.826 Base-Backbone interact. energy: -1.353 local terms energy: -464.373816 where: bonds (distance) C4'-P energy: -74.201 bonds (distance) P-C4' energy: -82.033 flat angles C4'-P-C4' energy: -93.186 flat angles P-C4'-P energy: -66.747 tors. eta vs tors. theta energy: -148.205 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1569.569423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.569423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.515670 (E_RNA) where: Base-Base interactions energy: -1118.838 where: short stacking energy: -488.765 Base-Backbone interact. energy: -0.133 local terms energy: -451.544271 where: bonds (distance) C4'-P energy: -70.314 bonds (distance) P-C4' energy: -82.144 flat angles C4'-P-C4' energy: -94.256 flat angles P-C4'-P energy: -61.393 tors. eta vs tors. theta energy: -143.437 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1543.904368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.904368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.118596 (E_RNA) where: Base-Base interactions energy: -1092.801 where: short stacking energy: -477.434 Base-Backbone interact. energy: 0.127 local terms energy: -452.443886 where: bonds (distance) C4'-P energy: -83.056 bonds (distance) P-C4' energy: -74.599 flat angles C4'-P-C4' energy: -86.848 flat angles P-C4'-P energy: -61.884 tors. eta vs tors. theta energy: -146.056 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1490.461544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.461544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.775658 (E_RNA) where: Base-Base interactions energy: -1072.588 where: short stacking energy: -453.627 Base-Backbone interact. energy: -1.057 local terms energy: -417.130890 where: bonds (distance) C4'-P energy: -71.105 bonds (distance) P-C4' energy: -66.701 flat angles C4'-P-C4' energy: -90.376 flat angles P-C4'-P energy: -57.425 tors. eta vs tors. theta energy: -131.523 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1428.597211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.597211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.285331 (E_RNA) where: Base-Base interactions energy: -1024.792 where: short stacking energy: -442.827 Base-Backbone interact. energy: -0.328 local terms energy: -405.164811 where: bonds (distance) C4'-P energy: -67.520 bonds (distance) P-C4' energy: -72.948 flat angles C4'-P-C4' energy: -81.877 flat angles P-C4'-P energy: -54.700 tors. eta vs tors. theta energy: -128.119 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1442.098249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.098249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.425335 (E_RNA) where: Base-Base interactions energy: -1014.496 where: short stacking energy: -427.814 Base-Backbone interact. energy: -1.833 local terms energy: -427.096089 where: bonds (distance) C4'-P energy: -82.110 bonds (distance) P-C4' energy: -67.766 flat angles C4'-P-C4' energy: -83.807 flat angles P-C4'-P energy: -66.310 tors. eta vs tors. theta energy: -127.103 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1347.445478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.445478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.504170 (E_RNA) where: Base-Base interactions energy: -952.334 where: short stacking energy: -403.446 Base-Backbone interact. energy: -0.233 local terms energy: -396.937597 where: bonds (distance) C4'-P energy: -61.898 bonds (distance) P-C4' energy: -74.477 flat angles C4'-P-C4' energy: -84.079 flat angles P-C4'-P energy: -51.382 tors. eta vs tors. theta energy: -125.102 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1250.650407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.650407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.586260 (E_RNA) where: Base-Base interactions energy: -900.381 where: short stacking energy: -372.157 Base-Backbone interact. energy: -1.340 local terms energy: -349.864859 where: bonds (distance) C4'-P energy: -70.443 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -69.238 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -99.020 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1142.233277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.233277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.564181 (E_RNA) where: Base-Base interactions energy: -807.161 where: short stacking energy: -345.137 Base-Backbone interact. energy: -1.287 local terms energy: -336.116416 where: bonds (distance) C4'-P energy: -69.856 bonds (distance) P-C4' energy: -59.178 flat angles C4'-P-C4' energy: -73.356 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -91.677 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1079.707059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.707059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.647698 (E_RNA) where: Base-Base interactions energy: -753.591 where: short stacking energy: -321.546 Base-Backbone interact. energy: -0.212 local terms energy: -327.845358 where: bonds (distance) C4'-P energy: -65.101 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -67.998 flat angles P-C4'-P energy: -55.810 tors. eta vs tors. theta energy: -81.815 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1610.717757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.717757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.033509 (E_RNA) where: Base-Base interactions energy: -1151.804 where: short stacking energy: -500.349 Base-Backbone interact. energy: -1.352 local terms energy: -457.878185 where: bonds (distance) C4'-P energy: -74.165 bonds (distance) P-C4' energy: -79.869 flat angles C4'-P-C4' energy: -96.803 flat angles P-C4'-P energy: -60.743 tors. eta vs tors. theta energy: -146.298 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1586.904465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.904465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.584070 (E_RNA) where: Base-Base interactions energy: -1116.834 where: short stacking energy: -494.886 Base-Backbone interact. energy: -1.662 local terms energy: -471.087938 where: bonds (distance) C4'-P energy: -84.911 bonds (distance) P-C4' energy: -78.700 flat angles C4'-P-C4' energy: -93.936 flat angles P-C4'-P energy: -63.935 tors. eta vs tors. theta energy: -149.606 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1563.710014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.710014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.992147 (E_RNA) where: Base-Base interactions energy: -1125.486 where: short stacking energy: -488.375 Base-Backbone interact. energy: -0.606 local terms energy: -439.899555 where: bonds (distance) C4'-P energy: -73.915 bonds (distance) P-C4' energy: -73.703 flat angles C4'-P-C4' energy: -86.262 flat angles P-C4'-P energy: -57.781 tors. eta vs tors. theta energy: -148.239 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1508.709333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.709333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.840436 (E_RNA) where: Base-Base interactions energy: -1094.203 where: short stacking energy: -458.617 Base-Backbone interact. energy: -2.420 local terms energy: -413.217708 where: bonds (distance) C4'-P energy: -61.882 bonds (distance) P-C4' energy: -78.774 flat angles C4'-P-C4' energy: -83.147 flat angles P-C4'-P energy: -52.565 tors. eta vs tors. theta energy: -136.850 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1440.450225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.450225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.455733 (E_RNA) where: Base-Base interactions energy: -1026.664 where: short stacking energy: -456.379 Base-Backbone interact. energy: 1.459 local terms energy: -417.250172 where: bonds (distance) C4'-P energy: -67.438 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -85.971 flat angles P-C4'-P energy: -68.638 tors. eta vs tors. theta energy: -128.586 Dist. restrs. and SS energy: 2.006 (S_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: 131 Temperature: 1.150000 Total energy: -1361.163285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.163285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.956318 (E_RNA) where: Base-Base interactions energy: -987.716 where: short stacking energy: -412.932 Base-Backbone interact. energy: -2.647 local terms energy: -371.593616 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -67.283 flat angles C4'-P-C4' energy: -73.121 flat angles P-C4'-P energy: -57.539 tors. eta vs tors. theta energy: -118.928 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1332.479488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.479488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.131481 (E_RNA) where: Base-Base interactions energy: -950.290 where: short stacking energy: -393.833 Base-Backbone interact. energy: 2.980 local terms energy: -386.821059 where: bonds (distance) C4'-P energy: -65.344 bonds (distance) P-C4' energy: -72.089 flat angles C4'-P-C4' energy: -82.764 flat angles P-C4'-P energy: -49.374 tors. eta vs tors. theta energy: -117.250 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1242.708866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.708866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.178399 (E_RNA) where: Base-Base interactions energy: -878.424 where: short stacking energy: -384.111 Base-Backbone interact. energy: -1.112 local terms energy: -365.642410 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -70.360 flat angles C4'-P-C4' energy: -77.223 flat angles P-C4'-P energy: -65.380 tors. eta vs tors. theta energy: -99.358 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1155.625875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.625875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.262461 (E_RNA) where: Base-Base interactions energy: -835.008 where: short stacking energy: -347.182 Base-Backbone interact. energy: -1.453 local terms energy: -320.802074 where: bonds (distance) C4'-P energy: -62.308 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -79.711 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -95.475 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1111.030076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.030076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.138906 (E_RNA) where: Base-Base interactions energy: -787.703 where: short stacking energy: -353.473 Base-Backbone interact. energy: -0.970 local terms energy: -324.464922 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -73.942 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -100.283 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1618.184552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.184552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.803616 (E_RNA) where: Base-Base interactions energy: -1137.607 where: short stacking energy: -494.355 Base-Backbone interact. energy: -0.418 local terms energy: -481.778921 where: bonds (distance) C4'-P energy: -80.061 bonds (distance) P-C4' energy: -89.856 flat angles C4'-P-C4' energy: -98.767 flat angles P-C4'-P energy: -63.302 tors. eta vs tors. theta energy: -149.793 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1564.166977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.166977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.840975 (E_RNA) where: Base-Base interactions energy: -1102.393 where: short stacking energy: -486.037 Base-Backbone interact. energy: -0.416 local terms energy: -462.031588 where: bonds (distance) C4'-P energy: -85.685 bonds (distance) P-C4' energy: -80.162 flat angles C4'-P-C4' energy: -93.473 flat angles P-C4'-P energy: -63.854 tors. eta vs tors. theta energy: -138.857 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1573.367203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.367203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.117157 (E_RNA) where: Base-Base interactions energy: -1122.204 where: short stacking energy: -490.373 Base-Backbone interact. energy: -1.344 local terms energy: -451.568821 where: bonds (distance) C4'-P energy: -75.932 bonds (distance) P-C4' energy: -68.857 flat angles C4'-P-C4' energy: -89.149 flat angles P-C4'-P energy: -71.550 tors. eta vs tors. theta energy: -146.081 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1499.675816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.675816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.121640 (E_RNA) where: Base-Base interactions energy: -1078.649 where: short stacking energy: -460.727 Base-Backbone interact. energy: -1.302 local terms energy: -420.170857 where: bonds (distance) C4'-P energy: -66.134 bonds (distance) P-C4' energy: -73.345 flat angles C4'-P-C4' energy: -89.705 flat angles P-C4'-P energy: -56.319 tors. eta vs tors. theta energy: -134.669 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1431.967078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.967078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.200657 (E_RNA) where: Base-Base interactions energy: -1014.555 where: short stacking energy: -441.774 Base-Backbone interact. energy: 1.398 local terms energy: -420.043719 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -75.536 flat angles C4'-P-C4' energy: -81.695 flat angles P-C4'-P energy: -62.053 tors. eta vs tors. theta energy: -129.834 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1386.651095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.651095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.806206 (E_RNA) where: Base-Base interactions energy: -989.151 where: short stacking energy: -410.407 Base-Backbone interact. energy: -1.766 local terms energy: -396.889533 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -74.404 flat angles C4'-P-C4' energy: -88.580 flat angles P-C4'-P energy: -65.607 tors. eta vs tors. theta energy: -113.759 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1313.087119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.087119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.265082 (E_RNA) where: Base-Base interactions energy: -941.206 where: short stacking energy: -412.599 Base-Backbone interact. energy: -0.358 local terms energy: -373.701149 where: bonds (distance) C4'-P energy: -66.158 bonds (distance) P-C4' energy: -63.521 flat angles C4'-P-C4' energy: -81.419 flat angles P-C4'-P energy: -50.206 tors. eta vs tors. theta energy: -112.397 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1251.569599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.569599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.638142 (E_RNA) where: Base-Base interactions energy: -874.948 where: short stacking energy: -378.750 Base-Backbone interact. energy: -2.839 local terms energy: -374.851141 where: bonds (distance) C4'-P energy: -67.981 bonds (distance) P-C4' energy: -70.003 flat angles C4'-P-C4' energy: -81.439 flat angles P-C4'-P energy: -52.067 tors. eta vs tors. theta energy: -103.361 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1187.129297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.129297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.347282 (E_RNA) where: Base-Base interactions energy: -831.686 where: short stacking energy: -359.418 Base-Backbone interact. energy: -1.071 local terms energy: -356.590838 where: bonds (distance) C4'-P energy: -61.670 bonds (distance) P-C4' energy: -78.332 flat angles C4'-P-C4' energy: -78.515 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -101.282 Dist. restrs. and SS energy: 2.218 (S_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: 132 Temperature: 1.350000 Total energy: -1133.290890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.290890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.479747 (E_RNA) where: Base-Base interactions energy: -789.639 where: short stacking energy: -323.108 Base-Backbone interact. energy: -1.772 local terms energy: -343.068730 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -75.488 flat angles C4'-P-C4' energy: -73.707 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -89.158 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1641.756117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.756117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.172627 (E_RNA) where: Base-Base interactions energy: -1149.957 where: short stacking energy: -511.894 Base-Backbone interact. energy: -2.117 local terms energy: -491.099010 where: bonds (distance) C4'-P energy: -89.829 bonds (distance) P-C4' energy: -81.757 flat angles C4'-P-C4' energy: -95.181 flat angles P-C4'-P energy: -70.780 tors. eta vs tors. theta energy: -153.552 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1594.000760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.000760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.065147 (E_RNA) where: Base-Base interactions energy: -1148.417 where: short stacking energy: -508.251 Base-Backbone interact. energy: -0.424 local terms energy: -446.224857 where: bonds (distance) C4'-P energy: -77.023 bonds (distance) P-C4' energy: -85.802 flat angles C4'-P-C4' energy: -85.404 flat angles P-C4'-P energy: -49.338 tors. eta vs tors. theta energy: -148.657 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1532.772535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.772535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.989666 (E_RNA) where: Base-Base interactions energy: -1090.110 where: short stacking energy: -479.632 Base-Backbone interact. energy: -1.287 local terms energy: -443.592622 where: bonds (distance) C4'-P energy: -73.804 bonds (distance) P-C4' energy: -73.074 flat angles C4'-P-C4' energy: -89.332 flat angles P-C4'-P energy: -62.843 tors. eta vs tors. theta energy: -144.540 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1496.370185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.370185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.886894 (E_RNA) where: Base-Base interactions energy: -1047.536 where: short stacking energy: -482.880 Base-Backbone interact. energy: -0.810 local terms energy: -449.540811 where: bonds (distance) C4'-P energy: -78.836 bonds (distance) P-C4' energy: -76.540 flat angles C4'-P-C4' energy: -87.771 flat angles P-C4'-P energy: -64.415 tors. eta vs tors. theta energy: -141.977 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1441.419586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.419586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.788782 (E_RNA) where: Base-Base interactions energy: -1048.034 where: short stacking energy: -443.400 Base-Backbone interact. energy: -1.379 local terms energy: -392.376349 where: bonds (distance) C4'-P energy: -70.939 bonds (distance) P-C4' energy: -66.982 flat angles C4'-P-C4' energy: -78.369 flat angles P-C4'-P energy: -51.734 tors. eta vs tors. theta energy: -124.351 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1423.886737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.886737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.616099 (E_RNA) where: Base-Base interactions energy: -1026.169 where: short stacking energy: -422.818 Base-Backbone interact. energy: -2.217 local terms energy: -396.229961 where: bonds (distance) C4'-P energy: -75.631 bonds (distance) P-C4' energy: -75.587 flat angles C4'-P-C4' energy: -85.051 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -119.180 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1323.030843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.030843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.021181 (E_RNA) where: Base-Base interactions energy: -932.393 where: short stacking energy: -406.589 Base-Backbone interact. energy: -0.031 local terms energy: -393.597004 where: bonds (distance) C4'-P energy: -78.639 bonds (distance) P-C4' energy: -77.319 flat angles C4'-P-C4' energy: -64.424 flat angles P-C4'-P energy: -57.490 tors. eta vs tors. theta energy: -115.725 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1220.749629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.749629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.936310 (E_RNA) where: Base-Base interactions energy: -843.285 where: short stacking energy: -372.665 Base-Backbone interact. energy: 2.000 local terms energy: -381.651584 where: bonds (distance) C4'-P energy: -70.529 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -85.773 flat angles P-C4'-P energy: -66.442 tors. eta vs tors. theta energy: -101.214 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1203.902667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.902667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.399606 (E_RNA) where: Base-Base interactions energy: -844.826 where: short stacking energy: -341.856 Base-Backbone interact. energy: 0.064 local terms energy: -359.638159 where: bonds (distance) C4'-P energy: -61.638 bonds (distance) P-C4' energy: -62.539 flat angles C4'-P-C4' energy: -74.509 flat angles P-C4'-P energy: -55.987 tors. eta vs tors. theta energy: -104.965 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1102.759368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.759368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.817485 (E_RNA) where: Base-Base interactions energy: -775.875 where: short stacking energy: -345.863 Base-Backbone interact. energy: -1.075 local terms energy: -326.867852 where: bonds (distance) C4'-P energy: -65.776 bonds (distance) P-C4' energy: -69.409 flat angles C4'-P-C4' energy: -72.094 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -84.613 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1612.602558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.602558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.697350 (E_RNA) where: Base-Base interactions energy: -1150.180 where: short stacking energy: -512.355 Base-Backbone interact. energy: -1.362 local terms energy: -462.155702 where: bonds (distance) C4'-P energy: -69.920 bonds (distance) P-C4' energy: -76.891 flat angles C4'-P-C4' energy: -94.458 flat angles P-C4'-P energy: -69.269 tors. eta vs tors. theta energy: -151.618 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1588.100250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.100250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.589719 (E_RNA) where: Base-Base interactions energy: -1125.159 where: short stacking energy: -480.925 Base-Backbone interact. energy: -2.271 local terms energy: -461.160206 where: bonds (distance) C4'-P energy: -84.103 bonds (distance) P-C4' energy: -84.791 flat angles C4'-P-C4' energy: -94.221 flat angles P-C4'-P energy: -57.684 tors. eta vs tors. theta energy: -140.362 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1542.033742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.033742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.041165 (E_RNA) where: Base-Base interactions energy: -1095.601 where: short stacking energy: -478.537 Base-Backbone interact. energy: 0.456 local terms energy: -448.895909 where: bonds (distance) C4'-P energy: -82.792 bonds (distance) P-C4' energy: -65.623 flat angles C4'-P-C4' energy: -88.307 flat angles P-C4'-P energy: -65.252 tors. eta vs tors. theta energy: -146.921 Dist. restrs. and SS energy: 2.007 (S_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: -1486.519286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.519286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.119982 (E_RNA) where: Base-Base interactions energy: -1051.615 where: short stacking energy: -462.216 Base-Backbone interact. energy: -0.737 local terms energy: -435.768310 where: bonds (distance) C4'-P energy: -75.662 bonds (distance) P-C4' energy: -75.961 flat angles C4'-P-C4' energy: -94.098 flat angles P-C4'-P energy: -60.591 tors. eta vs tors. theta energy: -129.457 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1414.371286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.371286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.938468 (E_RNA) where: Base-Base interactions energy: -1010.470 where: short stacking energy: -429.955 Base-Backbone interact. energy: -2.660 local terms energy: -402.808111 where: bonds (distance) C4'-P energy: -73.945 bonds (distance) P-C4' energy: -59.708 flat angles C4'-P-C4' energy: -80.628 flat angles P-C4'-P energy: -56.398 tors. eta vs tors. theta energy: -132.130 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1419.173219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.173219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.519468 (E_RNA) where: Base-Base interactions energy: -1035.246 where: short stacking energy: -439.513 Base-Backbone interact. energy: -0.761 local terms energy: -383.512722 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -68.093 flat angles C4'-P-C4' energy: -77.612 flat angles P-C4'-P energy: -60.994 tors. eta vs tors. theta energy: -125.652 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1373.077161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.077161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.846397 (E_RNA) where: Base-Base interactions energy: -973.526 where: short stacking energy: -418.455 Base-Backbone interact. energy: -0.453 local terms energy: -400.867519 where: bonds (distance) C4'-P energy: -73.491 bonds (distance) P-C4' energy: -67.046 flat angles C4'-P-C4' energy: -77.910 flat angles P-C4'-P energy: -53.161 tors. eta vs tors. theta energy: -129.259 Dist. restrs. and SS energy: 1.769 (S_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: -1201.227926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.227926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.730119 (E_RNA) where: Base-Base interactions energy: -851.288 where: short stacking energy: -375.375 Base-Backbone interact. energy: 0.609 local terms energy: -353.051499 where: bonds (distance) C4'-P energy: -67.619 bonds (distance) P-C4' energy: -56.880 flat angles C4'-P-C4' energy: -72.733 flat angles P-C4'-P energy: -48.240 tors. eta vs tors. theta energy: -107.580 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1156.763824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.763824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.700495 (E_RNA) where: Base-Base interactions energy: -805.290 where: short stacking energy: -344.001 Base-Backbone interact. energy: 1.215 local terms energy: -353.625120 where: bonds (distance) C4'-P energy: -59.861 bonds (distance) P-C4' energy: -85.637 flat angles C4'-P-C4' energy: -66.630 flat angles P-C4'-P energy: -51.210 tors. eta vs tors. theta energy: -90.287 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1205.842159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.842159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.713470 (E_RNA) where: Base-Base interactions energy: -851.903 where: short stacking energy: -372.717 Base-Backbone interact. energy: -0.912 local terms energy: -353.898797 where: bonds (distance) C4'-P energy: -64.305 bonds (distance) P-C4' energy: -72.881 flat angles C4'-P-C4' energy: -77.268 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -98.194 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1618.155077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.155077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.960269 (E_RNA) where: Base-Base interactions energy: -1151.139 where: short stacking energy: -504.694 Base-Backbone interact. energy: -0.172 local terms energy: -467.648809 where: bonds (distance) C4'-P energy: -72.632 bonds (distance) P-C4' energy: -80.608 flat angles C4'-P-C4' energy: -99.579 flat angles P-C4'-P energy: -60.401 tors. eta vs tors. theta energy: -154.428 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1582.681871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.681871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.507467 (E_RNA) where: Base-Base interactions energy: -1129.094 where: short stacking energy: -504.273 Base-Backbone interact. energy: -0.303 local terms energy: -454.110771 where: bonds (distance) C4'-P energy: -77.122 bonds (distance) P-C4' energy: -72.486 flat angles C4'-P-C4' energy: -91.627 flat angles P-C4'-P energy: -60.641 tors. eta vs tors. theta energy: -152.235 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1527.051984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.051984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.509626 (E_RNA) where: Base-Base interactions energy: -1092.839 where: short stacking energy: -475.428 Base-Backbone interact. energy: -0.768 local terms energy: -433.902533 where: bonds (distance) C4'-P energy: -73.135 bonds (distance) P-C4' energy: -73.701 flat angles C4'-P-C4' energy: -89.239 flat angles P-C4'-P energy: -59.555 tors. eta vs tors. theta energy: -138.272 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1458.488403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.488403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.634160 (E_RNA) where: Base-Base interactions energy: -1031.042 where: short stacking energy: -451.048 Base-Backbone interact. energy: -0.456 local terms energy: -428.136740 where: bonds (distance) C4'-P energy: -70.704 bonds (distance) P-C4' energy: -62.239 flat angles C4'-P-C4' energy: -96.880 flat angles P-C4'-P energy: -65.248 tors. eta vs tors. theta energy: -133.065 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1434.464205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.464205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.827179 (E_RNA) where: Base-Base interactions energy: -1024.013 where: short stacking energy: -452.803 Base-Backbone interact. energy: 0.687 local terms energy: -412.501847 where: bonds (distance) C4'-P energy: -60.728 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -90.903 flat angles P-C4'-P energy: -69.517 tors. eta vs tors. theta energy: -132.140 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1378.834764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.834764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.359802 (E_RNA) where: Base-Base interactions energy: -981.969 where: short stacking energy: -402.416 Base-Backbone interact. energy: -1.638 local terms energy: -395.753249 where: bonds (distance) C4'-P energy: -74.837 bonds (distance) P-C4' energy: -69.198 flat angles C4'-P-C4' energy: -78.894 flat angles P-C4'-P energy: -51.107 tors. eta vs tors. theta energy: -121.718 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1373.217020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.217020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.916925 (E_RNA) where: Base-Base interactions energy: -984.511 where: short stacking energy: -435.838 Base-Backbone interact. energy: -1.267 local terms energy: -389.138864 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -65.130 flat angles C4'-P-C4' energy: -76.217 flat angles P-C4'-P energy: -58.794 tors. eta vs tors. theta energy: -130.616 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1201.289473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.289473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.156925 (E_RNA) where: Base-Base interactions energy: -850.811 where: short stacking energy: -354.633 Base-Backbone interact. energy: 0.298 local terms energy: -352.644255 where: bonds (distance) C4'-P energy: -65.852 bonds (distance) P-C4' energy: -62.941 flat angles C4'-P-C4' energy: -87.364 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -92.062 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1180.177450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.177450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.119887 (E_RNA) where: Base-Base interactions energy: -812.369 where: short stacking energy: -353.188 Base-Backbone interact. energy: -1.170 local terms energy: -367.581257 where: bonds (distance) C4'-P energy: -66.361 bonds (distance) P-C4' energy: -65.510 flat angles C4'-P-C4' energy: -85.508 flat angles P-C4'-P energy: -57.494 tors. eta vs tors. theta energy: -92.708 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1178.737327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.737327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.149664 (E_RNA) where: Base-Base interactions energy: -836.910 where: short stacking energy: -333.482 Base-Backbone interact. energy: -1.634 local terms energy: -341.605649 where: bonds (distance) C4'-P energy: -58.404 bonds (distance) P-C4' energy: -63.415 flat angles C4'-P-C4' energy: -78.305 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -96.302 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1611.876673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.876673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.195917 (E_RNA) where: Base-Base interactions energy: -1148.382 where: short stacking energy: -503.062 Base-Backbone interact. energy: -1.427 local terms energy: -462.386639 where: bonds (distance) C4'-P energy: -76.670 bonds (distance) P-C4' energy: -76.467 flat angles C4'-P-C4' energy: -95.307 flat angles P-C4'-P energy: -65.931 tors. eta vs tors. theta energy: -148.012 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1583.814479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.814479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.970439 (E_RNA) where: Base-Base interactions energy: -1131.240 where: short stacking energy: -488.852 Base-Backbone interact. energy: -1.032 local terms energy: -454.698672 where: bonds (distance) C4'-P energy: -76.055 bonds (distance) P-C4' energy: -80.133 flat angles C4'-P-C4' energy: -98.873 flat angles P-C4'-P energy: -49.568 tors. eta vs tors. theta energy: -150.070 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1533.662400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.662400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.391418 (E_RNA) where: Base-Base interactions energy: -1086.325 where: short stacking energy: -476.222 Base-Backbone interact. energy: -2.175 local terms energy: -445.891721 where: bonds (distance) C4'-P energy: -68.932 bonds (distance) P-C4' energy: -68.865 flat angles C4'-P-C4' energy: -99.075 flat angles P-C4'-P energy: -67.210 tors. eta vs tors. theta energy: -141.809 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1457.692889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.692889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.296819 (E_RNA) where: Base-Base interactions energy: -1051.380 where: short stacking energy: -445.516 Base-Backbone interact. energy: -1.067 local terms energy: -408.849406 where: bonds (distance) C4'-P energy: -66.148 bonds (distance) P-C4' energy: -78.573 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -57.996 tors. eta vs tors. theta energy: -119.606 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1435.506164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.506164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.313883 (E_RNA) where: Base-Base interactions energy: -1044.262 where: short stacking energy: -438.421 Base-Backbone interact. energy: 1.481 local terms energy: -393.533492 where: bonds (distance) C4'-P energy: -68.500 bonds (distance) P-C4' energy: -73.545 flat angles C4'-P-C4' energy: -84.448 flat angles P-C4'-P energy: -48.638 tors. eta vs tors. theta energy: -118.403 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1423.828940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.828940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.495380 (E_RNA) where: Base-Base interactions energy: -1031.608 where: short stacking energy: -431.231 Base-Backbone interact. energy: -1.387 local terms energy: -392.500927 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -68.544 flat angles C4'-P-C4' energy: -83.248 flat angles P-C4'-P energy: -51.771 tors. eta vs tors. theta energy: -129.932 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1373.245585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.245585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.407434 (E_RNA) where: Base-Base interactions energy: -968.423 where: short stacking energy: -427.969 Base-Backbone interact. energy: -1.415 local terms energy: -405.569402 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -72.809 flat angles C4'-P-C4' energy: -82.741 flat angles P-C4'-P energy: -59.149 tors. eta vs tors. theta energy: -133.518 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1241.549044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.549044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.788460 (E_RNA) where: Base-Base interactions energy: -865.450 where: short stacking energy: -379.195 Base-Backbone interact. energy: -1.651 local terms energy: -376.686991 where: bonds (distance) C4'-P energy: -65.943 bonds (distance) P-C4' energy: -71.827 flat angles C4'-P-C4' energy: -78.396 flat angles P-C4'-P energy: -52.614 tors. eta vs tors. theta energy: -107.907 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1201.587712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.587712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.412157 (E_RNA) where: Base-Base interactions energy: -841.798 where: short stacking energy: -331.036 Base-Backbone interact. energy: -2.874 local terms energy: -358.740296 where: bonds (distance) C4'-P energy: -67.382 bonds (distance) P-C4' energy: -67.962 flat angles C4'-P-C4' energy: -79.139 flat angles P-C4'-P energy: -52.223 tors. eta vs tors. theta energy: -92.034 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1155.137530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.137530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.019974 (E_RNA) where: Base-Base interactions energy: -802.284 where: short stacking energy: -334.068 Base-Backbone interact. energy: 0.432 local terms energy: -355.167491 where: bonds (distance) C4'-P energy: -72.238 bonds (distance) P-C4' energy: -64.516 flat angles C4'-P-C4' energy: -82.522 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -96.997 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1605.236970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.236970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.420802 (E_RNA) where: Base-Base interactions energy: -1136.905 where: short stacking energy: -495.657 Base-Backbone interact. energy: -0.025 local terms energy: -469.490325 where: bonds (distance) C4'-P energy: -82.245 bonds (distance) P-C4' energy: -74.960 flat angles C4'-P-C4' energy: -92.726 flat angles P-C4'-P energy: -72.046 tors. eta vs tors. theta energy: -147.512 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1547.956596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.956596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.637100 (E_RNA) where: Base-Base interactions energy: -1122.066 where: short stacking energy: -487.602 Base-Backbone interact. energy: -1.111 local terms energy: -426.460220 where: bonds (distance) C4'-P energy: -82.594 bonds (distance) P-C4' energy: -65.437 flat angles C4'-P-C4' energy: -87.888 flat angles P-C4'-P energy: -48.656 tors. eta vs tors. theta energy: -141.886 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1552.705048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.705048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.505107 (E_RNA) where: Base-Base interactions energy: -1092.803 where: short stacking energy: -476.622 Base-Backbone interact. energy: -1.563 local terms energy: -460.138831 where: bonds (distance) C4'-P energy: -80.457 bonds (distance) P-C4' energy: -78.382 flat angles C4'-P-C4' energy: -92.637 flat angles P-C4'-P energy: -61.290 tors. eta vs tors. theta energy: -147.373 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1504.067613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.067613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.565096 (E_RNA) where: Base-Base interactions energy: -1084.644 where: short stacking energy: -456.778 Base-Backbone interact. energy: 1.460 local terms energy: -421.380484 where: bonds (distance) C4'-P energy: -77.658 bonds (distance) P-C4' energy: -79.584 flat angles C4'-P-C4' energy: -90.703 flat angles P-C4'-P energy: -49.425 tors. eta vs tors. theta energy: -124.011 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1439.223283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.223283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.539500 (E_RNA) where: Base-Base interactions energy: -1015.167 where: short stacking energy: -441.683 Base-Backbone interact. energy: -0.946 local terms energy: -424.426277 where: bonds (distance) C4'-P energy: -77.991 bonds (distance) P-C4' energy: -60.515 flat angles C4'-P-C4' energy: -91.080 flat angles P-C4'-P energy: -63.912 tors. eta vs tors. theta energy: -130.928 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1410.599675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.599675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.598467 (E_RNA) where: Base-Base interactions energy: -992.444 where: short stacking energy: -432.939 Base-Backbone interact. energy: 2.476 local terms energy: -423.630666 where: bonds (distance) C4'-P energy: -73.001 bonds (distance) P-C4' energy: -76.979 flat angles C4'-P-C4' energy: -86.226 flat angles P-C4'-P energy: -51.660 tors. eta vs tors. theta energy: -135.764 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1376.640946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.640946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.630462 (E_RNA) where: Base-Base interactions energy: -982.354 where: short stacking energy: -422.968 Base-Backbone interact. energy: 0.404 local terms energy: -397.680120 where: bonds (distance) C4'-P energy: -74.777 bonds (distance) P-C4' energy: -69.943 flat angles C4'-P-C4' energy: -80.340 flat angles P-C4'-P energy: -45.562 tors. eta vs tors. theta energy: -127.058 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1210.018161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.018161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.272870 (E_RNA) where: Base-Base interactions energy: -859.163 where: short stacking energy: -337.756 Base-Backbone interact. energy: -0.167 local terms energy: -352.943709 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -76.448 flat angles C4'-P-C4' energy: -73.295 flat angles P-C4'-P energy: -53.986 tors. eta vs tors. theta energy: -93.170 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1162.427497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.427497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.564880 (E_RNA) where: Base-Base interactions energy: -819.239 where: short stacking energy: -343.003 Base-Backbone interact. energy: -0.062 local terms energy: -344.263988 where: bonds (distance) C4'-P energy: -68.297 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -69.075 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -96.997 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1099.149026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.149026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.439147 (E_RNA) where: Base-Base interactions energy: -780.578 where: short stacking energy: -327.809 Base-Backbone interact. energy: 0.847 local terms energy: -321.707924 where: bonds (distance) C4'-P energy: -63.989 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -53.185 tors. eta vs tors. theta energy: -80.378 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1608.731330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.731330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.643994 (E_RNA) where: Base-Base interactions energy: -1127.465 where: short stacking energy: -503.967 Base-Backbone interact. energy: -0.262 local terms energy: -482.917337 where: bonds (distance) C4'-P energy: -81.629 bonds (distance) P-C4' energy: -83.993 flat angles C4'-P-C4' energy: -98.934 flat angles P-C4'-P energy: -68.387 tors. eta vs tors. theta energy: -149.974 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1575.020552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.020552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.341423 (E_RNA) where: Base-Base interactions energy: -1115.441 where: short stacking energy: -467.045 Base-Backbone interact. energy: -1.114 local terms energy: -458.786711 where: bonds (distance) C4'-P energy: -71.818 bonds (distance) P-C4' energy: -83.625 flat angles C4'-P-C4' energy: -96.033 flat angles P-C4'-P energy: -69.065 tors. eta vs tors. theta energy: -138.246 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1551.656659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.656659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.216138 (E_RNA) where: Base-Base interactions energy: -1104.777 where: short stacking energy: -492.568 Base-Backbone interact. energy: -0.681 local terms energy: -446.758552 where: bonds (distance) C4'-P energy: -70.687 bonds (distance) P-C4' energy: -81.202 flat angles C4'-P-C4' energy: -95.624 flat angles P-C4'-P energy: -56.400 tors. eta vs tors. theta energy: -142.846 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1430.158695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.158695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.536766 (E_RNA) where: Base-Base interactions energy: -1006.285 where: short stacking energy: -450.681 Base-Backbone interact. energy: 0.411 local terms energy: -424.662551 where: bonds (distance) C4'-P energy: -81.946 bonds (distance) P-C4' energy: -69.460 flat angles C4'-P-C4' energy: -88.795 flat angles P-C4'-P energy: -62.612 tors. eta vs tors. theta energy: -121.851 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1463.725530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.725530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.605900 (E_RNA) where: Base-Base interactions energy: -1042.180 where: short stacking energy: -443.762 Base-Backbone interact. energy: -0.721 local terms energy: -422.705083 where: bonds (distance) C4'-P energy: -66.733 bonds (distance) P-C4' energy: -81.953 flat angles C4'-P-C4' energy: -81.783 flat angles P-C4'-P energy: -67.428 tors. eta vs tors. theta energy: -124.807 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1408.998630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.998630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.469323 (E_RNA) where: Base-Base interactions energy: -984.690 where: short stacking energy: -424.224 Base-Backbone interact. energy: -1.246 local terms energy: -424.533011 where: bonds (distance) C4'-P energy: -74.376 bonds (distance) P-C4' energy: -70.430 flat angles C4'-P-C4' energy: -98.626 flat angles P-C4'-P energy: -61.259 tors. eta vs tors. theta energy: -119.841 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1393.744982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.744982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.107495 (E_RNA) where: Base-Base interactions energy: -981.767 where: short stacking energy: -438.925 Base-Backbone interact. energy: -2.018 local terms energy: -412.322288 where: bonds (distance) C4'-P energy: -72.852 bonds (distance) P-C4' energy: -73.523 flat angles C4'-P-C4' energy: -81.374 flat angles P-C4'-P energy: -61.075 tors. eta vs tors. theta energy: -123.499 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1209.938385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.938385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.278612 (E_RNA) where: Base-Base interactions energy: -867.824 where: short stacking energy: -342.887 Base-Backbone interact. energy: -0.595 local terms energy: -343.859502 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -61.965 flat angles C4'-P-C4' energy: -85.562 flat angles P-C4'-P energy: -60.326 tors. eta vs tors. theta energy: -85.447 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1134.463968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.463968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.029373 (E_RNA) where: Base-Base interactions energy: -818.764 where: short stacking energy: -330.409 Base-Backbone interact. energy: 0.502 local terms energy: -317.767700 where: bonds (distance) C4'-P energy: -56.477 bonds (distance) P-C4' energy: -62.580 flat angles C4'-P-C4' energy: -71.468 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -86.137 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1129.459266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.459266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.607093 (E_RNA) where: Base-Base interactions energy: -785.513 where: short stacking energy: -328.832 Base-Backbone interact. energy: -1.884 local terms energy: -343.209330 where: bonds (distance) C4'-P energy: -62.966 bonds (distance) P-C4' energy: -69.265 flat angles C4'-P-C4' energy: -76.284 flat angles P-C4'-P energy: -45.984 tors. eta vs tors. theta energy: -88.710 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1610.940621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.940621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.216416 (E_RNA) where: Base-Base interactions energy: -1138.682 where: short stacking energy: -500.933 Base-Backbone interact. energy: -0.491 local terms energy: -472.044259 where: bonds (distance) C4'-P energy: -81.334 bonds (distance) P-C4' energy: -75.135 flat angles C4'-P-C4' energy: -97.705 flat angles P-C4'-P energy: -66.678 tors. eta vs tors. theta energy: -151.194 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1580.079155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.079155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.497433 (E_RNA) where: Base-Base interactions energy: -1118.608 where: short stacking energy: -483.617 Base-Backbone interact. energy: -0.240 local terms energy: -461.649183 where: bonds (distance) C4'-P energy: -77.175 bonds (distance) P-C4' energy: -75.165 flat angles C4'-P-C4' energy: -99.968 flat angles P-C4'-P energy: -66.002 tors. eta vs tors. theta energy: -143.339 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1534.131320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.131320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.325322 (E_RNA) where: Base-Base interactions energy: -1080.741 where: short stacking energy: -472.703 Base-Backbone interact. energy: -0.144 local terms energy: -454.439732 where: bonds (distance) C4'-P energy: -81.213 bonds (distance) P-C4' energy: -76.076 flat angles C4'-P-C4' energy: -91.875 flat angles P-C4'-P energy: -61.616 tors. eta vs tors. theta energy: -143.659 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1459.948618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.948618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.832102 (E_RNA) where: Base-Base interactions energy: -1047.159 where: short stacking energy: -444.057 Base-Backbone interact. energy: -1.431 local terms energy: -412.242252 where: bonds (distance) C4'-P energy: -71.269 bonds (distance) P-C4' energy: -75.699 flat angles C4'-P-C4' energy: -89.659 flat angles P-C4'-P energy: -48.686 tors. eta vs tors. theta energy: -126.930 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1469.342620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.342620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.973939 (E_RNA) where: Base-Base interactions energy: -1045.985 where: short stacking energy: -423.674 Base-Backbone interact. energy: 0.584 local terms energy: -425.572895 where: bonds (distance) C4'-P energy: -77.227 bonds (distance) P-C4' energy: -75.757 flat angles C4'-P-C4' energy: -83.330 flat angles P-C4'-P energy: -58.452 tors. eta vs tors. theta energy: -130.806 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1405.271967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.271967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.505505 (E_RNA) where: Base-Base interactions energy: -997.765 where: short stacking energy: -417.462 Base-Backbone interact. energy: 0.905 local terms energy: -409.645607 where: bonds (distance) C4'-P energy: -83.664 bonds (distance) P-C4' energy: -56.380 flat angles C4'-P-C4' energy: -83.451 flat angles P-C4'-P energy: -58.767 tors. eta vs tors. theta energy: -127.384 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1362.558527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.558527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.611991 (E_RNA) where: Base-Base interactions energy: -952.250 where: short stacking energy: -414.237 Base-Backbone interact. energy: -2.922 local terms energy: -409.439558 where: bonds (distance) C4'-P energy: -81.506 bonds (distance) P-C4' energy: -56.499 flat angles C4'-P-C4' energy: -94.519 flat angles P-C4'-P energy: -52.085 tors. eta vs tors. theta energy: -124.831 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1225.742123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.742123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.773268 (E_RNA) where: Base-Base interactions energy: -855.260 where: short stacking energy: -359.868 Base-Backbone interact. energy: -1.250 local terms energy: -371.263632 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -76.231 flat angles C4'-P-C4' energy: -87.109 flat angles P-C4'-P energy: -55.123 tors. eta vs tors. theta energy: -94.868 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1123.969791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.969791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.429435 (E_RNA) where: Base-Base interactions energy: -773.569 where: short stacking energy: -309.664 Base-Backbone interact. energy: 2.132 local terms energy: -353.992320 where: bonds (distance) C4'-P energy: -67.080 bonds (distance) P-C4' energy: -71.440 flat angles C4'-P-C4' energy: -75.381 flat angles P-C4'-P energy: -54.528 tors. eta vs tors. theta energy: -85.564 Dist. restrs. and SS energy: 1.460 (S_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: 139 Temperature: 1.350000 Total energy: -1121.038932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.038932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.957335 (E_RNA) where: Base-Base interactions energy: -803.635 where: short stacking energy: -333.103 Base-Backbone interact. energy: -1.371 local terms energy: -318.950825 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -61.904 flat angles C4'-P-C4' energy: -75.877 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -90.056 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1614.961457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.961457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.144550 (E_RNA) where: Base-Base interactions energy: -1132.580 where: short stacking energy: -489.068 Base-Backbone interact. energy: -0.649 local terms energy: -482.915783 where: bonds (distance) C4'-P energy: -79.690 bonds (distance) P-C4' energy: -79.086 flat angles C4'-P-C4' energy: -98.964 flat angles P-C4'-P energy: -76.427 tors. eta vs tors. theta energy: -148.749 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1577.180313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.180313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.455429 (E_RNA) where: Base-Base interactions energy: -1124.673 where: short stacking energy: -482.373 Base-Backbone interact. energy: -0.290 local terms energy: -452.492803 where: bonds (distance) C4'-P energy: -80.382 bonds (distance) P-C4' energy: -66.500 flat angles C4'-P-C4' energy: -93.913 flat angles P-C4'-P energy: -67.809 tors. eta vs tors. theta energy: -143.889 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1548.643189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.643189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.424916 (E_RNA) where: Base-Base interactions energy: -1095.178 where: short stacking energy: -474.130 Base-Backbone interact. energy: -1.937 local terms energy: -452.309361 where: bonds (distance) C4'-P energy: -79.944 bonds (distance) P-C4' energy: -68.216 flat angles C4'-P-C4' energy: -91.665 flat angles P-C4'-P energy: -71.107 tors. eta vs tors. theta energy: -141.377 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1491.945708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.945708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.442291 (E_RNA) where: Base-Base interactions energy: -1063.703 where: short stacking energy: -443.949 Base-Backbone interact. energy: -0.984 local terms energy: -427.755089 where: bonds (distance) C4'-P energy: -78.850 bonds (distance) P-C4' energy: -66.885 flat angles C4'-P-C4' energy: -84.784 flat angles P-C4'-P energy: -66.649 tors. eta vs tors. theta energy: -130.587 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1473.875324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.875324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.688995 (E_RNA) where: Base-Base interactions energy: -1044.523 where: short stacking energy: -451.491 Base-Backbone interact. energy: -1.032 local terms energy: -430.133769 where: bonds (distance) C4'-P energy: -70.013 bonds (distance) P-C4' energy: -75.024 flat angles C4'-P-C4' energy: -80.763 flat angles P-C4'-P energy: -62.786 tors. eta vs tors. theta energy: -141.547 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1395.785376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.785376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.697782 (E_RNA) where: Base-Base interactions energy: -1005.940 where: short stacking energy: -431.220 Base-Backbone interact. energy: -2.638 local terms energy: -390.120717 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -77.396 flat angles C4'-P-C4' energy: -85.391 flat angles P-C4'-P energy: -55.398 tors. eta vs tors. theta energy: -117.959 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1346.651902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.651902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.401083 (E_RNA) where: Base-Base interactions energy: -966.766 where: short stacking energy: -425.427 Base-Backbone interact. energy: -1.302 local terms energy: -381.332891 where: bonds (distance) C4'-P energy: -71.118 bonds (distance) P-C4' energy: -61.220 flat angles C4'-P-C4' energy: -77.756 flat angles P-C4'-P energy: -55.713 tors. eta vs tors. theta energy: -115.525 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1216.962909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.962909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.134493 (E_RNA) where: Base-Base interactions energy: -865.950 where: short stacking energy: -353.007 Base-Backbone interact. energy: 0.689 local terms energy: -352.873596 where: bonds (distance) C4'-P energy: -63.346 bonds (distance) P-C4' energy: -68.600 flat angles C4'-P-C4' energy: -76.860 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -102.819 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1218.914513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.914513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.230382 (E_RNA) where: Base-Base interactions energy: -856.001 where: short stacking energy: -378.451 Base-Backbone interact. energy: -1.033 local terms energy: -363.196157 where: bonds (distance) C4'-P energy: -70.861 bonds (distance) P-C4' energy: -67.236 flat angles C4'-P-C4' energy: -72.470 flat angles P-C4'-P energy: -54.018 tors. eta vs tors. theta energy: -98.611 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1108.543748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.543748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.067723 (E_RNA) where: Base-Base interactions energy: -776.954 where: short stacking energy: -335.685 Base-Backbone interact. energy: -1.000 local terms energy: -333.114414 where: bonds (distance) C4'-P energy: -59.935 bonds (distance) P-C4' energy: -67.509 flat angles C4'-P-C4' energy: -73.469 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -90.914 Dist. restrs. and SS energy: 2.524 (S_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: -1617.464392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.464392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.829208 (E_RNA) where: Base-Base interactions energy: -1151.596 where: short stacking energy: -495.274 Base-Backbone interact. energy: -1.358 local terms energy: -465.875620 where: bonds (distance) C4'-P energy: -79.426 bonds (distance) P-C4' energy: -77.060 flat angles C4'-P-C4' energy: -98.400 flat angles P-C4'-P energy: -62.795 tors. eta vs tors. theta energy: -148.195 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1595.327512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.327512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.003850 (E_RNA) where: Base-Base interactions energy: -1123.568 where: short stacking energy: -484.680 Base-Backbone interact. energy: -2.857 local terms energy: -470.578270 where: bonds (distance) C4'-P energy: -77.058 bonds (distance) P-C4' energy: -80.691 flat angles C4'-P-C4' energy: -90.977 flat angles P-C4'-P energy: -75.979 tors. eta vs tors. theta energy: -145.873 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1552.232302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.232302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.269191 (E_RNA) where: Base-Base interactions energy: -1093.497 where: short stacking energy: -485.597 Base-Backbone interact. energy: -1.519 local terms energy: -458.252637 where: bonds (distance) C4'-P energy: -70.061 bonds (distance) P-C4' energy: -72.509 flat angles C4'-P-C4' energy: -97.837 flat angles P-C4'-P energy: -65.514 tors. eta vs tors. theta energy: -152.332 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1477.259924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.259924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.995135 (E_RNA) where: Base-Base interactions energy: -1058.177 where: short stacking energy: -439.985 Base-Backbone interact. energy: -2.009 local terms energy: -420.809025 where: bonds (distance) C4'-P energy: -70.884 bonds (distance) P-C4' energy: -76.474 flat angles C4'-P-C4' energy: -95.779 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -132.122 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1467.344145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.344145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.939893 (E_RNA) where: Base-Base interactions energy: -1040.012 where: short stacking energy: -427.513 Base-Backbone interact. energy: -2.264 local terms energy: -425.663868 where: bonds (distance) C4'-P energy: -67.198 bonds (distance) P-C4' energy: -74.506 flat angles C4'-P-C4' energy: -87.275 flat angles P-C4'-P energy: -70.051 tors. eta vs tors. theta energy: -126.633 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1390.095671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.095671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.839128 (E_RNA) where: Base-Base interactions energy: -993.704 where: short stacking energy: -406.716 Base-Backbone interact. energy: -1.236 local terms energy: -396.898470 where: bonds (distance) C4'-P energy: -71.068 bonds (distance) P-C4' energy: -70.197 flat angles C4'-P-C4' energy: -85.938 flat angles P-C4'-P energy: -58.031 tors. eta vs tors. theta energy: -111.665 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1390.094805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.094805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.352566 (E_RNA) where: Base-Base interactions energy: -977.054 where: short stacking energy: -412.465 Base-Backbone interact. energy: -0.567 local terms energy: -414.731585 where: bonds (distance) C4'-P energy: -74.379 bonds (distance) P-C4' energy: -80.408 flat angles C4'-P-C4' energy: -80.448 flat angles P-C4'-P energy: -52.298 tors. eta vs tors. theta energy: -127.198 Dist. restrs. and SS energy: 2.258 (S_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: 141 Temperature: 1.250000 Total energy: -1237.366122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.366122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.749751 (E_RNA) where: Base-Base interactions energy: -890.343 where: short stacking energy: -359.191 Base-Backbone interact. energy: -1.912 local terms energy: -346.494576 where: bonds (distance) C4'-P energy: -63.242 bonds (distance) P-C4' energy: -64.274 flat angles C4'-P-C4' energy: -73.363 flat angles P-C4'-P energy: -49.395 tors. eta vs tors. theta energy: -96.222 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1141.532279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.532279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.297476 (E_RNA) where: Base-Base interactions energy: -809.803 where: short stacking energy: -363.044 Base-Backbone interact. energy: 1.224 local terms energy: -333.718377 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -76.743 flat angles P-C4'-P energy: -54.819 tors. eta vs tors. theta energy: -94.074 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1107.696746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.696746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.192783 (E_RNA) where: Base-Base interactions energy: -786.105 where: short stacking energy: -336.746 Base-Backbone interact. energy: 0.818 local terms energy: -323.905627 where: bonds (distance) C4'-P energy: -55.866 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -78.926 flat angles P-C4'-P energy: -49.342 tors. eta vs tors. theta energy: -86.740 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1602.437152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.437152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.276344 (E_RNA) where: Base-Base interactions energy: -1132.307 where: short stacking energy: -495.582 Base-Backbone interact. energy: -1.263 local terms energy: -469.706890 where: bonds (distance) C4'-P energy: -79.833 bonds (distance) P-C4' energy: -73.725 flat angles C4'-P-C4' energy: -98.072 flat angles P-C4'-P energy: -64.803 tors. eta vs tors. theta energy: -153.273 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1590.042598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.042598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.649753 (E_RNA) where: Base-Base interactions energy: -1136.770 where: short stacking energy: -490.318 Base-Backbone interact. energy: -0.272 local terms energy: -453.608028 where: bonds (distance) C4'-P energy: -63.481 bonds (distance) P-C4' energy: -79.726 flat angles C4'-P-C4' energy: -96.399 flat angles P-C4'-P energy: -66.083 tors. eta vs tors. theta energy: -147.919 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1553.388925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.388925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.188612 (E_RNA) where: Base-Base interactions energy: -1109.004 where: short stacking energy: -488.230 Base-Backbone interact. energy: -2.210 local terms energy: -443.974487 where: bonds (distance) C4'-P energy: -72.697 bonds (distance) P-C4' energy: -76.674 flat angles C4'-P-C4' energy: -93.685 flat angles P-C4'-P energy: -56.971 tors. eta vs tors. theta energy: -143.948 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1494.570458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.570458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.205265 (E_RNA) where: Base-Base interactions energy: -1074.509 where: short stacking energy: -467.680 Base-Backbone interact. energy: -0.401 local terms energy: -421.295727 where: bonds (distance) C4'-P energy: -65.617 bonds (distance) P-C4' energy: -75.740 flat angles C4'-P-C4' energy: -86.805 flat angles P-C4'-P energy: -52.982 tors. eta vs tors. theta energy: -140.151 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1474.944110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.944110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.351891 (E_RNA) where: Base-Base interactions energy: -1055.471 where: short stacking energy: -439.663 Base-Backbone interact. energy: -1.544 local terms energy: -418.336283 where: bonds (distance) C4'-P energy: -64.435 bonds (distance) P-C4' energy: -75.894 flat angles C4'-P-C4' energy: -93.593 flat angles P-C4'-P energy: -53.161 tors. eta vs tors. theta energy: -131.254 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1382.400135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.400135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.995949 (E_RNA) where: Base-Base interactions energy: -1006.808 where: short stacking energy: -431.945 Base-Backbone interact. energy: 2.569 local terms energy: -379.756487 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -82.030 flat angles P-C4'-P energy: -52.143 tors. eta vs tors. theta energy: -122.858 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1341.410154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.410154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.902984 (E_RNA) where: Base-Base interactions energy: -951.202 where: short stacking energy: -411.249 Base-Backbone interact. energy: -1.980 local terms energy: -389.720978 where: bonds (distance) C4'-P energy: -61.178 bonds (distance) P-C4' energy: -68.931 flat angles C4'-P-C4' energy: -84.347 flat angles P-C4'-P energy: -56.209 tors. eta vs tors. theta energy: -119.056 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1213.892050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.892050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.286064 (E_RNA) where: Base-Base interactions energy: -852.749 where: short stacking energy: -364.708 Base-Backbone interact. energy: -3.049 local terms energy: -359.488776 where: bonds (distance) C4'-P energy: -74.205 bonds (distance) P-C4' energy: -70.112 flat angles C4'-P-C4' energy: -76.707 flat angles P-C4'-P energy: -44.655 tors. eta vs tors. theta energy: -93.810 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1170.182611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.182611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.995524 (E_RNA) where: Base-Base interactions energy: -813.201 where: short stacking energy: -342.654 Base-Backbone interact. energy: -3.858 local terms energy: -353.935853 where: bonds (distance) C4'-P energy: -64.034 bonds (distance) P-C4' energy: -59.668 flat angles C4'-P-C4' energy: -72.819 flat angles P-C4'-P energy: -60.528 tors. eta vs tors. theta energy: -96.888 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1128.695290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.695290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.704628 (E_RNA) where: Base-Base interactions energy: -798.545 where: short stacking energy: -322.429 Base-Backbone interact. energy: -1.178 local terms energy: -330.981819 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -77.893 flat angles P-C4'-P energy: -45.269 tors. eta vs tors. theta energy: -89.518 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1612.602266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.602266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.844632 (E_RNA) where: Base-Base interactions energy: -1137.907 where: short stacking energy: -494.684 Base-Backbone interact. energy: -3.076 local terms energy: -471.861025 where: bonds (distance) C4'-P energy: -76.059 bonds (distance) P-C4' energy: -85.762 flat angles C4'-P-C4' energy: -94.557 flat angles P-C4'-P energy: -65.807 tors. eta vs tors. theta energy: -149.676 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1562.856382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.856382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.413611 (E_RNA) where: Base-Base interactions energy: -1118.301 where: short stacking energy: -503.011 Base-Backbone interact. energy: -0.031 local terms energy: -446.081449 where: bonds (distance) C4'-P energy: -80.414 bonds (distance) P-C4' energy: -73.709 flat angles C4'-P-C4' energy: -89.929 flat angles P-C4'-P energy: -62.226 tors. eta vs tors. theta energy: -139.804 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1571.450143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.450143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.049409 (E_RNA) where: Base-Base interactions energy: -1115.771 where: short stacking energy: -493.523 Base-Backbone interact. energy: -0.612 local terms energy: -455.666006 where: bonds (distance) C4'-P energy: -73.937 bonds (distance) P-C4' energy: -77.809 flat angles C4'-P-C4' energy: -99.600 flat angles P-C4'-P energy: -60.258 tors. eta vs tors. theta energy: -144.061 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1486.295868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.295868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.885495 (E_RNA) where: Base-Base interactions energy: -1084.592 where: short stacking energy: -441.024 Base-Backbone interact. energy: -1.861 local terms energy: -400.433004 where: bonds (distance) C4'-P energy: -65.514 bonds (distance) P-C4' energy: -74.000 flat angles C4'-P-C4' energy: -82.592 flat angles P-C4'-P energy: -55.947 tors. eta vs tors. theta energy: -122.379 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1466.953225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.953225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.037853 (E_RNA) where: Base-Base interactions energy: -1034.319 where: short stacking energy: -456.871 Base-Backbone interact. energy: -2.308 local terms energy: -432.410787 where: bonds (distance) C4'-P energy: -73.300 bonds (distance) P-C4' energy: -75.796 flat angles C4'-P-C4' energy: -92.212 flat angles P-C4'-P energy: -46.663 tors. eta vs tors. theta energy: -144.439 Dist. restrs. and SS energy: 2.085 (S_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: 143 Temperature: 1.150000 Total energy: -1408.707203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.707203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.717128 (E_RNA) where: Base-Base interactions energy: -1025.407 where: short stacking energy: -442.239 Base-Backbone interact. energy: -1.078 local terms energy: -383.232692 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -85.930 flat angles P-C4'-P energy: -53.591 tors. eta vs tors. theta energy: -130.069 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1382.964905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.964905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.113615 (E_RNA) where: Base-Base interactions energy: -985.604 where: short stacking energy: -419.326 Base-Backbone interact. energy: 1.571 local terms energy: -400.080414 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -74.370 flat angles C4'-P-C4' energy: -83.113 flat angles P-C4'-P energy: -53.054 tors. eta vs tors. theta energy: -129.063 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1228.291010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.291010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.838271 (E_RNA) where: Base-Base interactions energy: -879.937 where: short stacking energy: -363.009 Base-Backbone interact. energy: -1.263 local terms energy: -347.638399 where: bonds (distance) C4'-P energy: -62.380 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -84.372 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -103.855 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1167.493956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.493956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.970930 (E_RNA) where: Base-Base interactions energy: -805.720 where: short stacking energy: -361.328 Base-Backbone interact. energy: 1.276 local terms energy: -363.526333 where: bonds (distance) C4'-P energy: -76.345 bonds (distance) P-C4' energy: -62.931 flat angles C4'-P-C4' energy: -83.075 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -98.090 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1094.698417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.698417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.462721 (E_RNA) where: Base-Base interactions energy: -791.548 where: short stacking energy: -326.289 Base-Backbone interact. energy: 4.393 local terms energy: -308.308551 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -47.936 tors. eta vs tors. theta energy: -80.180 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1594.956899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.956899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.071756 (E_RNA) where: Base-Base interactions energy: -1119.891 where: short stacking energy: -508.985 Base-Backbone interact. energy: 2.822 local terms energy: -479.002612 where: bonds (distance) C4'-P energy: -90.027 bonds (distance) P-C4' energy: -77.567 flat angles C4'-P-C4' energy: -93.071 flat angles P-C4'-P energy: -67.254 tors. eta vs tors. theta energy: -151.083 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1556.490790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.490790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.282849 (E_RNA) where: Base-Base interactions energy: -1105.123 where: short stacking energy: -476.260 Base-Backbone interact. energy: -0.417 local terms energy: -452.742106 where: bonds (distance) C4'-P energy: -82.349 bonds (distance) P-C4' energy: -72.540 flat angles C4'-P-C4' energy: -96.032 flat angles P-C4'-P energy: -66.963 tors. eta vs tors. theta energy: -134.858 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1566.127605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.127605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.834912 (E_RNA) where: Base-Base interactions energy: -1120.326 where: short stacking energy: -486.830 Base-Backbone interact. energy: -2.197 local terms energy: -445.311549 where: bonds (distance) C4'-P energy: -63.736 bonds (distance) P-C4' energy: -77.645 flat angles C4'-P-C4' energy: -94.519 flat angles P-C4'-P energy: -61.567 tors. eta vs tors. theta energy: -147.845 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1472.316910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.316910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.005678 (E_RNA) where: Base-Base interactions energy: -1042.517 where: short stacking energy: -440.382 Base-Backbone interact. energy: -2.516 local terms energy: -427.972308 where: bonds (distance) C4'-P energy: -71.726 bonds (distance) P-C4' energy: -84.579 flat angles C4'-P-C4' energy: -90.090 flat angles P-C4'-P energy: -61.375 tors. eta vs tors. theta energy: -120.202 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1432.639561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.639561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.866248 (E_RNA) where: Base-Base interactions energy: -1019.308 where: short stacking energy: -439.414 Base-Backbone interact. energy: -0.084 local terms energy: -418.474316 where: bonds (distance) C4'-P energy: -70.911 bonds (distance) P-C4' energy: -64.521 flat angles C4'-P-C4' energy: -91.775 flat angles P-C4'-P energy: -60.348 tors. eta vs tors. theta energy: -130.919 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1380.532809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.532809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.598879 (E_RNA) where: Base-Base interactions energy: -996.647 where: short stacking energy: -417.760 Base-Backbone interact. energy: -2.730 local terms energy: -383.221205 where: bonds (distance) C4'-P energy: -62.211 bonds (distance) P-C4' energy: -73.902 flat angles C4'-P-C4' energy: -82.096 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -121.417 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1378.631084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.631084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.479220 (E_RNA) where: Base-Base interactions energy: -975.032 where: short stacking energy: -428.611 Base-Backbone interact. energy: -1.033 local terms energy: -404.413828 where: bonds (distance) C4'-P energy: -56.553 bonds (distance) P-C4' energy: -61.921 flat angles C4'-P-C4' energy: -86.695 flat angles P-C4'-P energy: -61.610 tors. eta vs tors. theta energy: -137.635 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1232.687532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.687532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.382862 (E_RNA) where: Base-Base interactions energy: -874.607 where: short stacking energy: -367.935 Base-Backbone interact. energy: 3.209 local terms energy: -362.985188 where: bonds (distance) C4'-P energy: -60.526 bonds (distance) P-C4' energy: -76.722 flat angles C4'-P-C4' energy: -70.468 flat angles P-C4'-P energy: -48.104 tors. eta vs tors. theta energy: -107.165 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1186.414203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.414203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.161468 (E_RNA) where: Base-Base interactions energy: -832.430 where: short stacking energy: -383.936 Base-Backbone interact. energy: -0.184 local terms energy: -354.546824 where: bonds (distance) C4'-P energy: -67.419 bonds (distance) P-C4' energy: -67.291 flat angles C4'-P-C4' energy: -78.812 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -96.599 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1095.136057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.136057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.936305 (E_RNA) where: Base-Base interactions energy: -767.037 where: short stacking energy: -327.377 Base-Backbone interact. energy: -0.093 local terms energy: -329.806255 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -64.004 flat angles C4'-P-C4' energy: -83.923 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -91.280 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1615.001301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.001301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.545702 (E_RNA) where: Base-Base interactions energy: -1126.698 where: short stacking energy: -489.551 Base-Backbone interact. energy: -0.234 local terms energy: -488.613164 where: bonds (distance) C4'-P energy: -88.356 bonds (distance) P-C4' energy: -86.512 flat angles C4'-P-C4' energy: -94.386 flat angles P-C4'-P energy: -71.643 tors. eta vs tors. theta energy: -147.717 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1593.020421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.020421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.249688 (E_RNA) where: Base-Base interactions energy: -1130.382 where: short stacking energy: -487.431 Base-Backbone interact. energy: -0.645 local terms energy: -462.222521 where: bonds (distance) C4'-P energy: -77.568 bonds (distance) P-C4' energy: -74.467 flat angles C4'-P-C4' energy: -92.357 flat angles P-C4'-P energy: -69.782 tors. eta vs tors. theta energy: -148.049 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1543.364142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.364142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.854880 (E_RNA) where: Base-Base interactions energy: -1102.784 where: short stacking energy: -466.962 Base-Backbone interact. energy: -2.260 local terms energy: -438.810406 where: bonds (distance) C4'-P energy: -78.499 bonds (distance) P-C4' energy: -70.248 flat angles C4'-P-C4' energy: -90.580 flat angles P-C4'-P energy: -60.411 tors. eta vs tors. theta energy: -139.072 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1474.688368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.688368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.793495 (E_RNA) where: Base-Base interactions energy: -1040.700 where: short stacking energy: -456.983 Base-Backbone interact. energy: -3.377 local terms energy: -431.716154 where: bonds (distance) C4'-P energy: -69.629 bonds (distance) P-C4' energy: -71.545 flat angles C4'-P-C4' energy: -90.424 flat angles P-C4'-P energy: -60.046 tors. eta vs tors. theta energy: -140.073 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1445.291822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.291822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.893016 (E_RNA) where: Base-Base interactions energy: -1037.823 where: short stacking energy: -432.502 Base-Backbone interact. energy: -0.448 local terms energy: -407.622358 where: bonds (distance) C4'-P energy: -62.847 bonds (distance) P-C4' energy: -73.030 flat angles C4'-P-C4' energy: -88.976 flat angles P-C4'-P energy: -57.776 tors. eta vs tors. theta energy: -124.993 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1415.286285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.286285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.200450 (E_RNA) where: Base-Base interactions energy: -1003.664 where: short stacking energy: -420.863 Base-Backbone interact. energy: -2.025 local terms energy: -412.511839 where: bonds (distance) C4'-P energy: -66.996 bonds (distance) P-C4' energy: -64.792 flat angles C4'-P-C4' energy: -87.555 flat angles P-C4'-P energy: -69.876 tors. eta vs tors. theta energy: -123.294 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1400.270803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.270803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.727631 (E_RNA) where: Base-Base interactions energy: -998.869 where: short stacking energy: -432.003 Base-Backbone interact. energy: -1.677 local terms energy: -401.181770 where: bonds (distance) C4'-P energy: -80.340 bonds (distance) P-C4' energy: -66.152 flat angles C4'-P-C4' energy: -79.528 flat angles P-C4'-P energy: -53.881 tors. eta vs tors. theta energy: -121.282 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1274.787381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.787381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.605519 (E_RNA) where: Base-Base interactions energy: -889.422 where: short stacking energy: -371.556 Base-Backbone interact. energy: -1.497 local terms energy: -384.687113 where: bonds (distance) C4'-P energy: -68.135 bonds (distance) P-C4' energy: -72.749 flat angles C4'-P-C4' energy: -82.195 flat angles P-C4'-P energy: -58.984 tors. eta vs tors. theta energy: -102.624 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1104.079592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.079592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.599912 (E_RNA) where: Base-Base interactions energy: -769.681 where: short stacking energy: -334.211 Base-Backbone interact. energy: 0.701 local terms energy: -335.620315 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -80.691 flat angles P-C4'-P energy: -48.365 tors. eta vs tors. theta energy: -90.328 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1090.474453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.474453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.808766 (E_RNA) where: Base-Base interactions energy: -767.795 where: short stacking energy: -320.543 Base-Backbone interact. energy: 0.603 local terms energy: -324.616668 where: bonds (distance) C4'-P energy: -64.317 bonds (distance) P-C4' energy: -65.861 flat angles C4'-P-C4' energy: -65.300 flat angles P-C4'-P energy: -54.546 tors. eta vs tors. theta energy: -74.593 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1627.626033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.626033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.023982 (E_RNA) where: Base-Base interactions energy: -1155.921 where: short stacking energy: -514.379 Base-Backbone interact. energy: -0.126 local terms energy: -471.976741 where: bonds (distance) C4'-P energy: -81.979 bonds (distance) P-C4' energy: -75.646 flat angles C4'-P-C4' energy: -91.748 flat angles P-C4'-P energy: -73.632 tors. eta vs tors. theta energy: -148.972 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1576.824951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.824951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.614898 (E_RNA) where: Base-Base interactions energy: -1127.362 where: short stacking energy: -488.764 Base-Backbone interact. energy: 1.070 local terms energy: -452.322422 where: bonds (distance) C4'-P energy: -70.611 bonds (distance) P-C4' energy: -78.021 flat angles C4'-P-C4' energy: -94.536 flat angles P-C4'-P energy: -63.865 tors. eta vs tors. theta energy: -145.290 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1552.051948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.051948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.105217 (E_RNA) where: Base-Base interactions energy: -1111.190 where: short stacking energy: -472.237 Base-Backbone interact. energy: -2.422 local terms energy: -439.493752 where: bonds (distance) C4'-P energy: -78.228 bonds (distance) P-C4' energy: -74.959 flat angles C4'-P-C4' energy: -81.763 flat angles P-C4'-P energy: -57.102 tors. eta vs tors. theta energy: -147.441 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1516.833235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.833235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.920845 (E_RNA) where: Base-Base interactions energy: -1077.588 where: short stacking energy: -484.097 Base-Backbone interact. energy: 1.278 local terms energy: -441.610517 where: bonds (distance) C4'-P energy: -70.690 bonds (distance) P-C4' energy: -74.822 flat angles C4'-P-C4' energy: -93.672 flat angles P-C4'-P energy: -65.069 tors. eta vs tors. theta energy: -137.357 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1467.163747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.163747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.191558 (E_RNA) where: Base-Base interactions energy: -1052.204 where: short stacking energy: -429.437 Base-Backbone interact. energy: -0.753 local terms energy: -416.234023 where: bonds (distance) C4'-P energy: -79.475 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -87.088 flat angles P-C4'-P energy: -62.042 tors. eta vs tors. theta energy: -124.371 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1430.987580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.987580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.570158 (E_RNA) where: Base-Base interactions energy: -1017.873 where: short stacking energy: -432.032 Base-Backbone interact. energy: -3.482 local terms energy: -410.215342 where: bonds (distance) C4'-P energy: -61.485 bonds (distance) P-C4' energy: -80.561 flat angles C4'-P-C4' energy: -85.774 flat angles P-C4'-P energy: -53.385 tors. eta vs tors. theta energy: -129.010 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1391.624130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.624130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.592907 (E_RNA) where: Base-Base interactions energy: -970.943 where: short stacking energy: -429.041 Base-Backbone interact. energy: -2.375 local terms energy: -419.275490 where: bonds (distance) C4'-P energy: -66.456 bonds (distance) P-C4' energy: -78.413 flat angles C4'-P-C4' energy: -89.374 flat angles P-C4'-P energy: -58.039 tors. eta vs tors. theta energy: -126.993 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1266.876640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.876640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.166703 (E_RNA) where: Base-Base interactions energy: -899.228 where: short stacking energy: -378.468 Base-Backbone interact. energy: -1.407 local terms energy: -367.531936 where: bonds (distance) C4'-P energy: -68.386 bonds (distance) P-C4' energy: -68.607 flat angles C4'-P-C4' energy: -73.760 flat angles P-C4'-P energy: -52.693 tors. eta vs tors. theta energy: -104.085 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1145.990873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.990873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.565970 (E_RNA) where: Base-Base interactions energy: -799.182 where: short stacking energy: -350.511 Base-Backbone interact. energy: -1.044 local terms energy: -346.339864 where: bonds (distance) C4'-P energy: -64.073 bonds (distance) P-C4' energy: -80.767 flat angles C4'-P-C4' energy: -73.404 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -88.483 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1115.214595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.214595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.485121 (E_RNA) where: Base-Base interactions energy: -799.052 where: short stacking energy: -328.311 Base-Backbone interact. energy: -2.370 local terms energy: -314.063200 where: bonds (distance) C4'-P energy: -60.176 bonds (distance) P-C4' energy: -60.296 flat angles C4'-P-C4' energy: -70.635 flat angles P-C4'-P energy: -50.232 tors. eta vs tors. theta energy: -72.725 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1614.559237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.559237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.814992 (E_RNA) where: Base-Base interactions energy: -1142.987 where: short stacking energy: -497.129 Base-Backbone interact. energy: -0.306 local terms energy: -471.522192 where: bonds (distance) C4'-P energy: -76.213 bonds (distance) P-C4' energy: -80.752 flat angles C4'-P-C4' energy: -93.690 flat angles P-C4'-P energy: -69.564 tors. eta vs tors. theta energy: -151.303 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1561.556600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.556600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.019009 (E_RNA) where: Base-Base interactions energy: -1094.885 where: short stacking energy: -477.682 Base-Backbone interact. energy: -1.434 local terms energy: -467.700315 where: bonds (distance) C4'-P energy: -78.907 bonds (distance) P-C4' energy: -88.611 flat angles C4'-P-C4' energy: -98.494 flat angles P-C4'-P energy: -56.231 tors. eta vs tors. theta energy: -145.457 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1555.570061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.570061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.225352 (E_RNA) where: Base-Base interactions energy: -1105.075 where: short stacking energy: -486.723 Base-Backbone interact. energy: -1.419 local terms energy: -449.731047 where: bonds (distance) C4'-P energy: -75.084 bonds (distance) P-C4' energy: -74.720 flat angles C4'-P-C4' energy: -89.733 flat angles P-C4'-P energy: -62.928 tors. eta vs tors. theta energy: -147.265 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1512.975303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.975303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.546653 (E_RNA) where: Base-Base interactions energy: -1068.895 where: short stacking energy: -486.019 Base-Backbone interact. energy: -0.350 local terms energy: -445.301608 where: bonds (distance) C4'-P energy: -79.878 bonds (distance) P-C4' energy: -66.324 flat angles C4'-P-C4' energy: -94.793 flat angles P-C4'-P energy: -66.847 tors. eta vs tors. theta energy: -137.460 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1458.807575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.807575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.182022 (E_RNA) where: Base-Base interactions energy: -1055.145 where: short stacking energy: -435.015 Base-Backbone interact. energy: -1.813 local terms energy: -404.223741 where: bonds (distance) C4'-P energy: -70.099 bonds (distance) P-C4' energy: -62.864 flat angles C4'-P-C4' energy: -81.805 flat angles P-C4'-P energy: -62.047 tors. eta vs tors. theta energy: -127.409 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1397.705022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.705022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.120153 (E_RNA) where: Base-Base interactions energy: -1009.833 where: short stacking energy: -428.027 Base-Backbone interact. energy: -1.584 local terms energy: -386.703257 where: bonds (distance) C4'-P energy: -71.270 bonds (distance) P-C4' energy: -63.166 flat angles C4'-P-C4' energy: -83.895 flat angles P-C4'-P energy: -50.605 tors. eta vs tors. theta energy: -117.767 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1386.158217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.158217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.713518 (E_RNA) where: Base-Base interactions energy: -992.957 where: short stacking energy: -445.408 Base-Backbone interact. energy: -0.534 local terms energy: -393.222951 where: bonds (distance) C4'-P energy: -69.047 bonds (distance) P-C4' energy: -57.975 flat angles C4'-P-C4' energy: -85.470 flat angles P-C4'-P energy: -54.762 tors. eta vs tors. theta energy: -125.969 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1238.021080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.021080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.858497 (E_RNA) where: Base-Base interactions energy: -872.183 where: short stacking energy: -379.123 Base-Backbone interact. energy: -0.497 local terms energy: -366.178750 where: bonds (distance) C4'-P energy: -57.145 bonds (distance) P-C4' energy: -78.246 flat angles C4'-P-C4' energy: -78.110 flat angles P-C4'-P energy: -50.448 tors. eta vs tors. theta energy: -102.230 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1146.433027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.433027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.822524 (E_RNA) where: Base-Base interactions energy: -788.161 where: short stacking energy: -333.904 Base-Backbone interact. energy: -1.801 local terms energy: -357.860559 where: bonds (distance) C4'-P energy: -67.774 bonds (distance) P-C4' energy: -78.928 flat angles C4'-P-C4' energy: -73.340 flat angles P-C4'-P energy: -48.898 tors. eta vs tors. theta energy: -88.922 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1068.182233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.182233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.707042 (E_RNA) where: Base-Base interactions energy: -770.685 where: short stacking energy: -321.462 Base-Backbone interact. energy: 0.459 local terms energy: -298.480835 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -74.378 flat angles C4'-P-C4' energy: -64.322 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -75.958 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1601.311554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.311554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.473279 (E_RNA) where: Base-Base interactions energy: -1135.027 where: short stacking energy: -507.083 Base-Backbone interact. energy: -1.546 local terms energy: -465.899899 where: bonds (distance) C4'-P energy: -75.335 bonds (distance) P-C4' energy: -83.982 flat angles C4'-P-C4' energy: -88.448 flat angles P-C4'-P energy: -65.421 tors. eta vs tors. theta energy: -152.714 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1599.847011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.847011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.273319 (E_RNA) where: Base-Base interactions energy: -1137.695 where: short stacking energy: -500.218 Base-Backbone interact. energy: 0.309 local terms energy: -462.887666 where: bonds (distance) C4'-P energy: -78.965 bonds (distance) P-C4' energy: -78.759 flat angles C4'-P-C4' energy: -96.361 flat angles P-C4'-P energy: -62.689 tors. eta vs tors. theta energy: -146.114 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1567.108184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.108184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.813348 (E_RNA) where: Base-Base interactions energy: -1106.766 where: short stacking energy: -482.334 Base-Backbone interact. energy: -1.561 local terms energy: -460.486992 where: bonds (distance) C4'-P energy: -79.529 bonds (distance) P-C4' energy: -82.797 flat angles C4'-P-C4' energy: -88.965 flat angles P-C4'-P energy: -62.103 tors. eta vs tors. theta energy: -147.093 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1532.694649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.694649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.714054 (E_RNA) where: Base-Base interactions energy: -1094.464 where: short stacking energy: -459.874 Base-Backbone interact. energy: -1.574 local terms energy: -437.675703 where: bonds (distance) C4'-P energy: -69.126 bonds (distance) P-C4' energy: -74.490 flat angles C4'-P-C4' energy: -91.094 flat angles P-C4'-P energy: -58.233 tors. eta vs tors. theta energy: -144.733 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1462.649770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.649770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.750412 (E_RNA) where: Base-Base interactions energy: -1065.766 where: short stacking energy: -440.669 Base-Backbone interact. energy: 4.368 local terms energy: -403.352614 where: bonds (distance) C4'-P energy: -73.928 bonds (distance) P-C4' energy: -62.823 flat angles C4'-P-C4' energy: -86.685 flat angles P-C4'-P energy: -50.724 tors. eta vs tors. theta energy: -129.192 Dist. restrs. and SS energy: 2.101 (S_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: 148 Temperature: 1.150000 Total energy: -1407.721697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.721697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.699239 (E_RNA) where: Base-Base interactions energy: -1019.769 where: short stacking energy: -434.104 Base-Backbone interact. energy: 0.977 local terms energy: -389.907420 where: bonds (distance) C4'-P energy: -70.497 bonds (distance) P-C4' energy: -63.181 flat angles C4'-P-C4' energy: -87.743 flat angles P-C4'-P energy: -49.517 tors. eta vs tors. theta energy: -118.970 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1361.308152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.308152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.437982 (E_RNA) where: Base-Base interactions energy: -968.032 where: short stacking energy: -426.379 Base-Backbone interact. energy: -0.497 local terms energy: -394.908643 where: bonds (distance) C4'-P energy: -59.667 bonds (distance) P-C4' energy: -69.997 flat angles C4'-P-C4' energy: -89.313 flat angles P-C4'-P energy: -50.160 tors. eta vs tors. theta energy: -125.772 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1226.236520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.236520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.327162 (E_RNA) where: Base-Base interactions energy: -879.361 where: short stacking energy: -372.021 Base-Backbone interact. energy: -1.130 local terms energy: -346.836248 where: bonds (distance) C4'-P energy: -61.013 bonds (distance) P-C4' energy: -59.856 flat angles C4'-P-C4' energy: -73.855 flat angles P-C4'-P energy: -54.834 tors. eta vs tors. theta energy: -97.277 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1126.402527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.402527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.986464 (E_RNA) where: Base-Base interactions energy: -805.864 where: short stacking energy: -355.275 Base-Backbone interact. energy: -2.226 local terms energy: -318.896868 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -60.712 flat angles C4'-P-C4' energy: -69.483 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -88.044 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1060.878846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.878846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.021555 (E_RNA) where: Base-Base interactions energy: -739.682 where: short stacking energy: -308.803 Base-Backbone interact. energy: -2.844 local terms energy: -322.495514 where: bonds (distance) C4'-P energy: -58.247 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -87.220 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -86.955 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1609.975222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.975222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.079988 (E_RNA) where: Base-Base interactions energy: -1153.282 where: short stacking energy: -502.255 Base-Backbone interact. energy: 0.822 local terms energy: -458.619403 where: bonds (distance) C4'-P energy: -83.403 bonds (distance) P-C4' energy: -69.239 flat angles C4'-P-C4' energy: -88.961 flat angles P-C4'-P energy: -67.601 tors. eta vs tors. theta energy: -149.416 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1578.366407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.366407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.899307 (E_RNA) where: Base-Base interactions energy: -1108.585 where: short stacking energy: -498.807 Base-Backbone interact. energy: -0.885 local terms energy: -470.429117 where: bonds (distance) C4'-P energy: -83.514 bonds (distance) P-C4' energy: -76.378 flat angles C4'-P-C4' energy: -92.952 flat angles P-C4'-P energy: -65.880 tors. eta vs tors. theta energy: -151.705 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1563.519346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.519346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.937157 (E_RNA) where: Base-Base interactions energy: -1096.391 where: short stacking energy: -480.884 Base-Backbone interact. energy: -0.026 local terms energy: -467.519842 where: bonds (distance) C4'-P energy: -74.312 bonds (distance) P-C4' energy: -82.690 flat angles C4'-P-C4' energy: -93.503 flat angles P-C4'-P energy: -66.658 tors. eta vs tors. theta energy: -150.357 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1464.446174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.446174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.118612 (E_RNA) where: Base-Base interactions energy: -1048.707 where: short stacking energy: -427.478 Base-Backbone interact. energy: -0.248 local terms energy: -419.163119 where: bonds (distance) C4'-P energy: -76.271 bonds (distance) P-C4' energy: -72.909 flat angles C4'-P-C4' energy: -85.647 flat angles P-C4'-P energy: -55.027 tors. eta vs tors. theta energy: -129.309 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1452.522095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.522095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.807341 (E_RNA) where: Base-Base interactions energy: -1029.037 where: short stacking energy: -444.241 Base-Backbone interact. energy: 2.744 local terms energy: -428.513741 where: bonds (distance) C4'-P energy: -79.063 bonds (distance) P-C4' energy: -64.370 flat angles C4'-P-C4' energy: -86.227 flat angles P-C4'-P energy: -62.248 tors. eta vs tors. theta energy: -136.605 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1393.488666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.488666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.209665 (E_RNA) where: Base-Base interactions energy: -979.459 where: short stacking energy: -429.180 Base-Backbone interact. energy: -1.407 local terms energy: -415.343036 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -69.136 flat angles C4'-P-C4' energy: -89.916 flat angles P-C4'-P energy: -63.205 tors. eta vs tors. theta energy: -126.533 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1335.700762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.700762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.568896 (E_RNA) where: Base-Base interactions energy: -947.152 where: short stacking energy: -404.090 Base-Backbone interact. energy: -2.194 local terms energy: -387.223014 where: bonds (distance) C4'-P energy: -61.692 bonds (distance) P-C4' energy: -76.231 flat angles C4'-P-C4' energy: -80.657 flat angles P-C4'-P energy: -57.384 tors. eta vs tors. theta energy: -111.259 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1275.666975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.666975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.517518 (E_RNA) where: Base-Base interactions energy: -901.988 where: short stacking energy: -381.248 Base-Backbone interact. energy: -1.436 local terms energy: -374.093525 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -76.205 flat angles C4'-P-C4' energy: -82.006 flat angles P-C4'-P energy: -48.550 tors. eta vs tors. theta energy: -109.169 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1121.977397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.977397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.553040 (E_RNA) where: Base-Base interactions energy: -775.331 where: short stacking energy: -321.340 Base-Backbone interact. energy: 0.098 local terms energy: -347.319822 where: bonds (distance) C4'-P energy: -68.008 bonds (distance) P-C4' energy: -70.452 flat angles C4'-P-C4' energy: -71.829 flat angles P-C4'-P energy: -53.496 tors. eta vs tors. theta energy: -83.534 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1092.660830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.660830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.691478 (E_RNA) where: Base-Base interactions energy: -769.187 where: short stacking energy: -322.254 Base-Backbone interact. energy: -0.618 local terms energy: -323.885810 where: bonds (distance) C4'-P energy: -65.001 bonds (distance) P-C4' energy: -66.351 flat angles C4'-P-C4' energy: -72.169 flat angles P-C4'-P energy: -45.658 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1611.422945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.422945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.111498 (E_RNA) where: Base-Base interactions energy: -1149.133 where: short stacking energy: -512.573 Base-Backbone interact. energy: -0.459 local terms energy: -462.519449 where: bonds (distance) C4'-P energy: -80.706 bonds (distance) P-C4' energy: -75.586 flat angles C4'-P-C4' energy: -96.116 flat angles P-C4'-P energy: -60.608 tors. eta vs tors. theta energy: -149.503 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1578.114277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.114277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.571893 (E_RNA) where: Base-Base interactions energy: -1112.645 where: short stacking energy: -486.738 Base-Backbone interact. energy: -0.361 local terms energy: -466.565846 where: bonds (distance) C4'-P energy: -83.882 bonds (distance) P-C4' energy: -84.499 flat angles C4'-P-C4' energy: -93.444 flat angles P-C4'-P energy: -62.705 tors. eta vs tors. theta energy: -142.036 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1571.510055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.510055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.503194 (E_RNA) where: Base-Base interactions energy: -1089.290 where: short stacking energy: -492.937 Base-Backbone interact. energy: 1.033 local terms energy: -485.246467 where: bonds (distance) C4'-P energy: -79.858 bonds (distance) P-C4' energy: -85.217 flat angles C4'-P-C4' energy: -97.549 flat angles P-C4'-P energy: -69.482 tors. eta vs tors. theta energy: -153.141 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1462.136730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.136730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.817699 (E_RNA) where: Base-Base interactions energy: -1053.644 where: short stacking energy: -438.957 Base-Backbone interact. energy: 1.511 local terms energy: -413.685402 where: bonds (distance) C4'-P energy: -66.010 bonds (distance) P-C4' energy: -74.946 flat angles C4'-P-C4' energy: -94.565 flat angles P-C4'-P energy: -55.707 tors. eta vs tors. theta energy: -122.457 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1436.403717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.403717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.563238 (E_RNA) where: Base-Base interactions energy: -1033.898 where: short stacking energy: -438.260 Base-Backbone interact. energy: 0.275 local terms energy: -404.940294 where: bonds (distance) C4'-P energy: -62.875 bonds (distance) P-C4' energy: -72.398 flat angles C4'-P-C4' energy: -82.452 flat angles P-C4'-P energy: -58.097 tors. eta vs tors. theta energy: -129.119 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1444.021312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.021312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.495924 (E_RNA) where: Base-Base interactions energy: -1031.699 where: short stacking energy: -453.809 Base-Backbone interact. energy: 1.004 local terms energy: -414.800933 where: bonds (distance) C4'-P energy: -66.148 bonds (distance) P-C4' energy: -73.213 flat angles C4'-P-C4' energy: -82.584 flat angles P-C4'-P energy: -53.632 tors. eta vs tors. theta energy: -139.224 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1365.541336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.541336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.185109 (E_RNA) where: Base-Base interactions energy: -974.471 where: short stacking energy: -380.335 Base-Backbone interact. energy: -3.385 local terms energy: -389.329228 where: bonds (distance) C4'-P energy: -70.484 bonds (distance) P-C4' energy: -71.040 flat angles C4'-P-C4' energy: -73.159 flat angles P-C4'-P energy: -58.863 tors. eta vs tors. theta energy: -115.783 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1265.386919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.386919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.913128 (E_RNA) where: Base-Base interactions energy: -917.111 where: short stacking energy: -369.544 Base-Backbone interact. energy: 0.111 local terms energy: -348.913082 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -67.486 flat angles C4'-P-C4' energy: -75.874 flat angles P-C4'-P energy: -58.201 tors. eta vs tors. theta energy: -100.382 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1130.717447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.717447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.639813 (E_RNA) where: Base-Base interactions energy: -814.500 where: short stacking energy: -354.899 Base-Backbone interact. energy: -1.872 local terms energy: -315.267133 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -71.116 flat angles P-C4'-P energy: -47.362 tors. eta vs tors. theta energy: -82.895 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1084.116110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.116110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.651658 (E_RNA) where: Base-Base interactions energy: -760.689 where: short stacking energy: -302.172 Base-Backbone interact. energy: 2.113 local terms energy: -326.076179 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -73.630 flat angles C4'-P-C4' energy: -75.877 flat angles P-C4'-P energy: -52.073 tors. eta vs tors. theta energy: -75.269 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1621.187698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.187698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.569056 (E_RNA) where: Base-Base interactions energy: -1147.019 where: short stacking energy: -502.700 Base-Backbone interact. energy: -0.997 local terms energy: -473.553720 where: bonds (distance) C4'-P energy: -70.184 bonds (distance) P-C4' energy: -85.932 flat angles C4'-P-C4' energy: -99.268 flat angles P-C4'-P energy: -66.619 tors. eta vs tors. theta energy: -151.551 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1587.070984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.070984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.991967 (E_RNA) where: Base-Base interactions energy: -1114.250 where: short stacking energy: -470.599 Base-Backbone interact. energy: -0.689 local terms energy: -474.053343 where: bonds (distance) C4'-P energy: -81.971 bonds (distance) P-C4' energy: -86.040 flat angles C4'-P-C4' energy: -93.016 flat angles P-C4'-P energy: -67.737 tors. eta vs tors. theta energy: -145.289 Dist. restrs. and SS energy: 1.921 (S_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: 151 Temperature: 1.000000 Total energy: -1565.576477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.576477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.654629 (E_RNA) where: Base-Base interactions energy: -1099.996 where: short stacking energy: -491.975 Base-Backbone interact. energy: -0.278 local terms energy: -467.380345 where: bonds (distance) C4'-P energy: -80.500 bonds (distance) P-C4' energy: -81.059 flat angles C4'-P-C4' energy: -93.397 flat angles P-C4'-P energy: -64.443 tors. eta vs tors. theta energy: -147.981 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1502.870325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.870325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.559432 (E_RNA) where: Base-Base interactions energy: -1079.967 where: short stacking energy: -456.904 Base-Backbone interact. energy: -2.031 local terms energy: -421.561420 where: bonds (distance) C4'-P energy: -64.178 bonds (distance) P-C4' energy: -72.011 flat angles C4'-P-C4' energy: -85.225 flat angles P-C4'-P energy: -59.042 tors. eta vs tors. theta energy: -141.106 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1447.205288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.205288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.568623 (E_RNA) where: Base-Base interactions energy: -1038.918 where: short stacking energy: -435.338 Base-Backbone interact. energy: 0.214 local terms energy: -409.865141 where: bonds (distance) C4'-P energy: -70.001 bonds (distance) P-C4' energy: -63.287 flat angles C4'-P-C4' energy: -87.182 flat angles P-C4'-P energy: -61.726 tors. eta vs tors. theta energy: -127.670 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1465.931657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.931657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.344314 (E_RNA) where: Base-Base interactions energy: -1038.809 where: short stacking energy: -439.683 Base-Backbone interact. energy: -1.688 local terms energy: -427.847656 where: bonds (distance) C4'-P energy: -79.318 bonds (distance) P-C4' energy: -74.642 flat angles C4'-P-C4' energy: -84.130 flat angles P-C4'-P energy: -60.437 tors. eta vs tors. theta energy: -129.321 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1370.622465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.622465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.172880 (E_RNA) where: Base-Base interactions energy: -990.556 where: short stacking energy: -408.676 Base-Backbone interact. energy: -0.439 local terms energy: -380.178187 where: bonds (distance) C4'-P energy: -63.559 bonds (distance) P-C4' energy: -59.125 flat angles C4'-P-C4' energy: -78.607 flat angles P-C4'-P energy: -56.835 tors. eta vs tors. theta energy: -122.052 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1279.096164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.096164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.288338 (E_RNA) where: Base-Base interactions energy: -897.696 where: short stacking energy: -373.811 Base-Backbone interact. energy: -0.946 local terms energy: -381.646481 where: bonds (distance) C4'-P energy: -72.476 bonds (distance) P-C4' energy: -62.847 flat angles C4'-P-C4' energy: -79.387 flat angles P-C4'-P energy: -59.066 tors. eta vs tors. theta energy: -107.870 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1122.637786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.637786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.685652 (E_RNA) where: Base-Base interactions energy: -783.174 where: short stacking energy: -328.859 Base-Backbone interact. energy: 0.104 local terms energy: -340.615828 where: bonds (distance) C4'-P energy: -68.601 bonds (distance) P-C4' energy: -73.011 flat angles C4'-P-C4' energy: -70.918 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -81.910 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1093.954985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.954985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.442274 (E_RNA) where: Base-Base interactions energy: -771.538 where: short stacking energy: -322.910 Base-Backbone interact. energy: -0.851 local terms energy: -322.053567 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -73.358 flat angles C4'-P-C4' energy: -79.308 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -81.500 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1616.451200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.451200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.994222 (E_RNA) where: Base-Base interactions energy: -1146.521 where: short stacking energy: -513.265 Base-Backbone interact. energy: -1.550 local terms energy: -468.922640 where: bonds (distance) C4'-P energy: -79.352 bonds (distance) P-C4' energy: -82.584 flat angles C4'-P-C4' energy: -96.489 flat angles P-C4'-P energy: -61.661 tors. eta vs tors. theta energy: -148.836 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1584.035736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.035736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.826324 (E_RNA) where: Base-Base interactions energy: -1113.023 where: short stacking energy: -481.532 Base-Backbone interact. energy: -0.375 local terms energy: -472.428503 where: bonds (distance) C4'-P energy: -72.265 bonds (distance) P-C4' energy: -85.788 flat angles C4'-P-C4' energy: -101.737 flat angles P-C4'-P energy: -61.096 tors. eta vs tors. theta energy: -151.543 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1521.914942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.914942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.470124 (E_RNA) where: Base-Base interactions energy: -1079.290 where: short stacking energy: -480.168 Base-Backbone interact. energy: -0.728 local terms energy: -444.452658 where: bonds (distance) C4'-P energy: -75.331 bonds (distance) P-C4' energy: -76.566 flat angles C4'-P-C4' energy: -90.387 flat angles P-C4'-P energy: -61.903 tors. eta vs tors. theta energy: -140.265 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1508.846819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.846819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.212096 (E_RNA) where: Base-Base interactions energy: -1063.828 where: short stacking energy: -478.367 Base-Backbone interact. energy: -0.413 local terms energy: -446.971096 where: bonds (distance) C4'-P energy: -80.292 bonds (distance) P-C4' energy: -74.314 flat angles C4'-P-C4' energy: -90.767 flat angles P-C4'-P energy: -60.971 tors. eta vs tors. theta energy: -140.626 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1498.090063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.090063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.665376 (E_RNA) where: Base-Base interactions energy: -1055.509 where: short stacking energy: -451.802 Base-Backbone interact. energy: -1.527 local terms energy: -441.629595 where: bonds (distance) C4'-P energy: -68.649 bonds (distance) P-C4' energy: -79.854 flat angles C4'-P-C4' energy: -95.762 flat angles P-C4'-P energy: -61.799 tors. eta vs tors. theta energy: -135.565 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1403.055640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.055640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.679068 (E_RNA) where: Base-Base interactions energy: -1033.647 where: short stacking energy: -415.622 Base-Backbone interact. energy: -2.444 local terms energy: -369.588142 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -59.587 flat angles C4'-P-C4' energy: -78.669 flat angles P-C4'-P energy: -51.664 tors. eta vs tors. theta energy: -120.605 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1371.158498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.158498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.195173 (E_RNA) where: Base-Base interactions energy: -993.694 where: short stacking energy: -406.912 Base-Backbone interact. energy: -3.801 local terms energy: -374.699990 where: bonds (distance) C4'-P energy: -64.438 bonds (distance) P-C4' energy: -73.281 flat angles C4'-P-C4' energy: -79.421 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -116.013 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1270.121361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.121361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.158533 (E_RNA) where: Base-Base interactions energy: -900.176 where: short stacking energy: -373.100 Base-Backbone interact. energy: -1.596 local terms energy: -369.386677 where: bonds (distance) C4'-P energy: -68.832 bonds (distance) P-C4' energy: -61.741 flat angles C4'-P-C4' energy: -79.247 flat angles P-C4'-P energy: -52.455 tors. eta vs tors. theta energy: -107.112 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1166.797222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.797222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.728763 (E_RNA) where: Base-Base interactions energy: -834.719 where: short stacking energy: -370.250 Base-Backbone interact. energy: -0.599 local terms energy: -333.411553 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -67.644 flat angles C4'-P-C4' energy: -70.042 flat angles P-C4'-P energy: -43.943 tors. eta vs tors. theta energy: -100.990 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1099.403866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.403866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.798306 (E_RNA) where: Base-Base interactions energy: -776.641 where: short stacking energy: -332.369 Base-Backbone interact. energy: -1.373 local terms energy: -323.784697 where: bonds (distance) C4'-P energy: -72.637 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -69.014 flat angles P-C4'-P energy: -48.655 tors. eta vs tors. theta energy: -86.783 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1603.945636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.945636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.207115 (E_RNA) where: Base-Base interactions energy: -1122.259 where: short stacking energy: -499.898 Base-Backbone interact. energy: -0.366 local terms energy: -482.582102 where: bonds (distance) C4'-P energy: -76.907 bonds (distance) P-C4' energy: -89.953 flat angles C4'-P-C4' energy: -101.420 flat angles P-C4'-P energy: -68.771 tors. eta vs tors. theta energy: -145.531 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1571.965525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.965525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.014686 (E_RNA) where: Base-Base interactions energy: -1118.764 where: short stacking energy: -483.936 Base-Backbone interact. energy: -0.095 local terms energy: -454.154982 where: bonds (distance) C4'-P energy: -79.284 bonds (distance) P-C4' energy: -75.124 flat angles C4'-P-C4' energy: -95.892 flat angles P-C4'-P energy: -61.171 tors. eta vs tors. theta energy: -142.684 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1523.226735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.226735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.400632 (E_RNA) where: Base-Base interactions energy: -1067.654 where: short stacking energy: -447.801 Base-Backbone interact. energy: -1.511 local terms energy: -456.235009 where: bonds (distance) C4'-P energy: -75.480 bonds (distance) P-C4' energy: -77.949 flat angles C4'-P-C4' energy: -98.185 flat angles P-C4'-P energy: -64.204 tors. eta vs tors. theta energy: -140.417 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1530.035517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.035517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.101836 (E_RNA) where: Base-Base interactions energy: -1077.780 where: short stacking energy: -474.990 Base-Backbone interact. energy: -0.675 local terms energy: -452.646853 where: bonds (distance) C4'-P energy: -74.744 bonds (distance) P-C4' energy: -75.675 flat angles C4'-P-C4' energy: -90.936 flat angles P-C4'-P energy: -69.630 tors. eta vs tors. theta energy: -141.661 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1482.601193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.601193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.400301 (E_RNA) where: Base-Base interactions energy: -1062.000 where: short stacking energy: -462.920 Base-Backbone interact. energy: -1.524 local terms energy: -420.876144 where: bonds (distance) C4'-P energy: -62.388 bonds (distance) P-C4' energy: -80.552 flat angles C4'-P-C4' energy: -83.619 flat angles P-C4'-P energy: -62.337 tors. eta vs tors. theta energy: -131.980 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1364.048246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.048246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.147378 (E_RNA) where: Base-Base interactions energy: -985.262 where: short stacking energy: -402.056 Base-Backbone interact. energy: -0.836 local terms energy: -380.048659 where: bonds (distance) C4'-P energy: -68.144 bonds (distance) P-C4' energy: -72.485 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -61.545 tors. eta vs tors. theta energy: -112.353 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1322.449030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.449030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.906024 (E_RNA) where: Base-Base interactions energy: -931.211 where: short stacking energy: -392.112 Base-Backbone interact. energy: -1.986 local terms energy: -389.708549 where: bonds (distance) C4'-P energy: -63.924 bonds (distance) P-C4' energy: -72.360 flat angles C4'-P-C4' energy: -80.954 flat angles P-C4'-P energy: -59.217 tors. eta vs tors. theta energy: -113.253 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1261.447013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.447013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.877581 (E_RNA) where: Base-Base interactions energy: -893.007 where: short stacking energy: -371.475 Base-Backbone interact. energy: -1.322 local terms energy: -371.548648 where: bonds (distance) C4'-P energy: -62.866 bonds (distance) P-C4' energy: -69.646 flat angles C4'-P-C4' energy: -78.304 flat angles P-C4'-P energy: -49.380 tors. eta vs tors. theta energy: -111.352 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1146.195859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.195859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.853666 (E_RNA) where: Base-Base interactions energy: -805.550 where: short stacking energy: -356.623 Base-Backbone interact. energy: 0.821 local terms energy: -342.124344 where: bonds (distance) C4'-P energy: -63.091 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -81.158 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -93.037 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1116.479860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.479860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.367040 (E_RNA) where: Base-Base interactions energy: -785.362 where: short stacking energy: -328.548 Base-Backbone interact. energy: -2.234 local terms energy: -329.771045 where: bonds (distance) C4'-P energy: -59.225 bonds (distance) P-C4' energy: -65.361 flat angles C4'-P-C4' energy: -72.288 flat angles P-C4'-P energy: -46.898 tors. eta vs tors. theta energy: -85.999 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1599.382932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.382932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.342627 (E_RNA) where: Base-Base interactions energy: -1125.805 where: short stacking energy: -498.067 Base-Backbone interact. energy: -2.460 local terms energy: -473.077958 where: bonds (distance) C4'-P energy: -71.939 bonds (distance) P-C4' energy: -87.592 flat angles C4'-P-C4' energy: -90.482 flat angles P-C4'-P energy: -72.394 tors. eta vs tors. theta energy: -150.671 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1580.809661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.809661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.776781 (E_RNA) where: Base-Base interactions energy: -1121.527 where: short stacking energy: -471.037 Base-Backbone interact. energy: -0.052 local terms energy: -460.197771 where: bonds (distance) C4'-P energy: -77.122 bonds (distance) P-C4' energy: -79.756 flat angles C4'-P-C4' energy: -96.098 flat angles P-C4'-P energy: -63.870 tors. eta vs tors. theta energy: -143.351 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1551.253808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.253808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.770232 (E_RNA) where: Base-Base interactions energy: -1102.289 where: short stacking energy: -484.074 Base-Backbone interact. energy: -0.089 local terms energy: -450.391688 where: bonds (distance) C4'-P energy: -79.383 bonds (distance) P-C4' energy: -67.034 flat angles C4'-P-C4' energy: -96.349 flat angles P-C4'-P energy: -57.005 tors. eta vs tors. theta energy: -150.620 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1504.408951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.408951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.438873 (E_RNA) where: Base-Base interactions energy: -1088.813 where: short stacking energy: -481.471 Base-Backbone interact. energy: 1.591 local terms energy: -418.216668 where: bonds (distance) C4'-P energy: -60.943 bonds (distance) P-C4' energy: -74.613 flat angles C4'-P-C4' energy: -93.832 flat angles P-C4'-P energy: -50.646 tors. eta vs tors. theta energy: -138.182 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1452.004740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.004740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.751717 (E_RNA) where: Base-Base interactions energy: -1033.868 where: short stacking energy: -445.598 Base-Backbone interact. energy: -0.583 local terms energy: -420.300445 where: bonds (distance) C4'-P energy: -68.417 bonds (distance) P-C4' energy: -73.797 flat angles C4'-P-C4' energy: -84.807 flat angles P-C4'-P energy: -60.381 tors. eta vs tors. theta energy: -132.899 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1393.339145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.339145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.824064 (E_RNA) where: Base-Base interactions energy: -1000.815 where: short stacking energy: -424.558 Base-Backbone interact. energy: 0.120 local terms energy: -394.129285 where: bonds (distance) C4'-P energy: -60.511 bonds (distance) P-C4' energy: -74.739 flat angles C4'-P-C4' energy: -89.211 flat angles P-C4'-P energy: -50.544 tors. eta vs tors. theta energy: -119.124 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1294.656369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.656369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.679491 (E_RNA) where: Base-Base interactions energy: -908.160 where: short stacking energy: -385.743 Base-Backbone interact. energy: -1.544 local terms energy: -385.975670 where: bonds (distance) C4'-P energy: -64.115 bonds (distance) P-C4' energy: -75.749 flat angles C4'-P-C4' energy: -80.973 flat angles P-C4'-P energy: -61.332 tors. eta vs tors. theta energy: -103.807 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1274.804212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.804212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.863669 (E_RNA) where: Base-Base interactions energy: -899.870 where: short stacking energy: -386.005 Base-Backbone interact. energy: -0.783 local terms energy: -375.210730 where: bonds (distance) C4'-P energy: -75.750 bonds (distance) P-C4' energy: -70.015 flat angles C4'-P-C4' energy: -74.932 flat angles P-C4'-P energy: -49.578 tors. eta vs tors. theta energy: -104.936 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1152.406005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.406005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.244003 (E_RNA) where: Base-Base interactions energy: -804.312 where: short stacking energy: -358.463 Base-Backbone interact. energy: -1.444 local terms energy: -348.487711 where: bonds (distance) C4'-P energy: -69.655 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -84.787 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -95.726 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1086.513661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.513661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.170133 (E_RNA) where: Base-Base interactions energy: -758.548 where: short stacking energy: -319.094 Base-Backbone interact. energy: -0.287 local terms energy: -328.335189 where: bonds (distance) C4'-P energy: -66.547 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -75.492 flat angles P-C4'-P energy: -47.702 tors. eta vs tors. theta energy: -77.399 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1592.297086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.297086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.298338 (E_RNA) where: Base-Base interactions energy: -1119.933 where: short stacking energy: -488.962 Base-Backbone interact. energy: -0.831 local terms energy: -472.534611 where: bonds (distance) C4'-P energy: -82.094 bonds (distance) P-C4' energy: -80.431 flat angles C4'-P-C4' energy: -89.763 flat angles P-C4'-P energy: -69.627 tors. eta vs tors. theta energy: -150.619 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1561.329080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.329080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.521997 (E_RNA) where: Base-Base interactions energy: -1104.253 where: short stacking energy: -483.014 Base-Backbone interact. energy: 0.156 local terms energy: -458.425439 where: bonds (distance) C4'-P energy: -72.294 bonds (distance) P-C4' energy: -82.789 flat angles C4'-P-C4' energy: -91.724 flat angles P-C4'-P energy: -66.540 tors. eta vs tors. theta energy: -145.078 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1540.451084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.451084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.008113 (E_RNA) where: Base-Base interactions energy: -1108.391 where: short stacking energy: -472.326 Base-Backbone interact. energy: 0.838 local terms energy: -434.455374 where: bonds (distance) C4'-P energy: -78.288 bonds (distance) P-C4' energy: -74.464 flat angles C4'-P-C4' energy: -88.230 flat angles P-C4'-P energy: -51.547 tors. eta vs tors. theta energy: -141.927 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1510.032548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.032548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.728992 (E_RNA) where: Base-Base interactions energy: -1068.666 where: short stacking energy: -452.594 Base-Backbone interact. energy: -2.408 local terms energy: -440.655504 where: bonds (distance) C4'-P energy: -75.710 bonds (distance) P-C4' energy: -75.631 flat angles C4'-P-C4' energy: -84.279 flat angles P-C4'-P energy: -61.309 tors. eta vs tors. theta energy: -143.726 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1474.446962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.446962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.997527 (E_RNA) where: Base-Base interactions energy: -1071.734 where: short stacking energy: -460.077 Base-Backbone interact. energy: -0.588 local terms energy: -402.675365 where: bonds (distance) C4'-P energy: -64.143 bonds (distance) P-C4' energy: -61.788 flat angles C4'-P-C4' energy: -81.840 flat angles P-C4'-P energy: -55.699 tors. eta vs tors. theta energy: -139.205 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1410.823294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.823294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.960205 (E_RNA) where: Base-Base interactions energy: -1004.297 where: short stacking energy: -426.722 Base-Backbone interact. energy: 0.439 local terms energy: -408.102370 where: bonds (distance) C4'-P energy: -65.881 bonds (distance) P-C4' energy: -77.569 flat angles C4'-P-C4' energy: -82.474 flat angles P-C4'-P energy: -60.554 tors. eta vs tors. theta energy: -121.625 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1293.525047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.525047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.958052 (E_RNA) where: Base-Base interactions energy: -929.817 where: short stacking energy: -400.323 Base-Backbone interact. energy: -1.426 local terms energy: -362.715686 where: bonds (distance) C4'-P energy: -67.328 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -76.631 flat angles P-C4'-P energy: -43.518 tors. eta vs tors. theta energy: -109.942 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1331.323943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.323943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.996684 (E_RNA) where: Base-Base interactions energy: -963.230 where: short stacking energy: -411.661 Base-Backbone interact. energy: -3.453 local terms energy: -366.314017 where: bonds (distance) C4'-P energy: -59.144 bonds (distance) P-C4' energy: -58.605 flat angles C4'-P-C4' energy: -83.641 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -122.630 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1165.584615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.584615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.262873 (E_RNA) where: Base-Base interactions energy: -828.990 where: short stacking energy: -353.242 Base-Backbone interact. energy: -1.497 local terms energy: -335.776736 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -67.255 flat angles C4'-P-C4' energy: -81.613 flat angles P-C4'-P energy: -44.396 tors. eta vs tors. theta energy: -86.645 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1069.602839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.602839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.161911 (E_RNA) where: Base-Base interactions energy: -765.294 where: short stacking energy: -311.841 Base-Backbone interact. energy: 1.567 local terms energy: -306.435028 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -70.700 flat angles C4'-P-C4' energy: -70.811 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -71.024 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1578.520834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.520834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.583828 (E_RNA) where: Base-Base interactions energy: -1112.049 where: short stacking energy: -486.098 Base-Backbone interact. energy: -0.467 local terms energy: -467.067503 where: bonds (distance) C4'-P energy: -83.082 bonds (distance) P-C4' energy: -78.567 flat angles C4'-P-C4' energy: -94.145 flat angles P-C4'-P energy: -61.801 tors. eta vs tors. theta energy: -149.473 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1579.349962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.349962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.192842 (E_RNA) where: Base-Base interactions energy: -1114.081 where: short stacking energy: -485.069 Base-Backbone interact. energy: -2.016 local terms energy: -464.095470 where: bonds (distance) C4'-P energy: -81.626 bonds (distance) P-C4' energy: -79.683 flat angles C4'-P-C4' energy: -93.950 flat angles P-C4'-P energy: -61.198 tors. eta vs tors. theta energy: -147.638 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1537.171854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.171854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.333117 (E_RNA) where: Base-Base interactions energy: -1106.650 where: short stacking energy: -485.134 Base-Backbone interact. energy: -0.253 local terms energy: -431.430225 where: bonds (distance) C4'-P energy: -71.469 bonds (distance) P-C4' energy: -69.944 flat angles C4'-P-C4' energy: -85.807 flat angles P-C4'-P energy: -62.423 tors. eta vs tors. theta energy: -141.787 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1512.083080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.083080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.550383 (E_RNA) where: Base-Base interactions energy: -1088.179 where: short stacking energy: -469.884 Base-Backbone interact. energy: 0.735 local terms energy: -425.106279 where: bonds (distance) C4'-P energy: -75.449 bonds (distance) P-C4' energy: -68.855 flat angles C4'-P-C4' energy: -86.618 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -142.743 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1487.280151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.280151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.725967 (E_RNA) where: Base-Base interactions energy: -1060.776 where: short stacking energy: -445.040 Base-Backbone interact. energy: -1.805 local terms energy: -426.144555 where: bonds (distance) C4'-P energy: -61.885 bonds (distance) P-C4' energy: -70.375 flat angles C4'-P-C4' energy: -93.425 flat angles P-C4'-P energy: -65.882 tors. eta vs tors. theta energy: -134.577 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1388.078086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.078086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.421877 (E_RNA) where: Base-Base interactions energy: -1000.837 where: short stacking energy: -428.309 Base-Backbone interact. energy: -1.082 local terms energy: -387.502759 where: bonds (distance) C4'-P energy: -57.938 bonds (distance) P-C4' energy: -67.345 flat angles C4'-P-C4' energy: -83.250 flat angles P-C4'-P energy: -56.836 tors. eta vs tors. theta energy: -122.133 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1321.343924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.343924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.352309 (E_RNA) where: Base-Base interactions energy: -939.100 where: short stacking energy: -412.225 Base-Backbone interact. energy: -0.093 local terms energy: -383.159724 where: bonds (distance) C4'-P energy: -61.432 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -83.986 flat angles P-C4'-P energy: -62.824 tors. eta vs tors. theta energy: -113.276 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1264.493107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.493107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.542138 (E_RNA) where: Base-Base interactions energy: -897.660 where: short stacking energy: -377.510 Base-Backbone interact. energy: -1.830 local terms energy: -368.052520 where: bonds (distance) C4'-P energy: -63.996 bonds (distance) P-C4' energy: -79.609 flat angles C4'-P-C4' energy: -66.117 flat angles P-C4'-P energy: -44.391 tors. eta vs tors. theta energy: -113.939 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1128.666592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.666592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.727097 (E_RNA) where: Base-Base interactions energy: -787.914 where: short stacking energy: -340.543 Base-Backbone interact. energy: 0.836 local terms energy: -343.648936 where: bonds (distance) C4'-P energy: -60.885 bonds (distance) P-C4' energy: -73.895 flat angles C4'-P-C4' energy: -67.213 flat angles P-C4'-P energy: -60.263 tors. eta vs tors. theta energy: -81.393 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1060.183096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.183096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.145695 (E_RNA) where: Base-Base interactions energy: -756.501 where: short stacking energy: -315.949 Base-Backbone interact. energy: -2.026 local terms energy: -303.618211 where: bonds (distance) C4'-P energy: -60.882 bonds (distance) P-C4' energy: -73.234 flat angles C4'-P-C4' energy: -67.200 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -70.758 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1601.465205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.465205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.403355 (E_RNA) where: Base-Base interactions energy: -1141.208 where: short stacking energy: -499.029 Base-Backbone interact. energy: -1.875 local terms energy: -460.320209 where: bonds (distance) C4'-P energy: -69.238 bonds (distance) P-C4' energy: -73.262 flat angles C4'-P-C4' energy: -98.438 flat angles P-C4'-P energy: -68.621 tors. eta vs tors. theta energy: -150.762 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1569.438157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.438157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.044278 (E_RNA) where: Base-Base interactions energy: -1116.418 where: short stacking energy: -487.573 Base-Backbone interact. energy: 0.524 local terms energy: -455.150517 where: bonds (distance) C4'-P energy: -83.276 bonds (distance) P-C4' energy: -71.579 flat angles C4'-P-C4' energy: -94.208 flat angles P-C4'-P energy: -59.045 tors. eta vs tors. theta energy: -147.042 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1540.809307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.809307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.909781 (E_RNA) where: Base-Base interactions energy: -1094.059 where: short stacking energy: -490.042 Base-Backbone interact. energy: -1.276 local terms energy: -446.574386 where: bonds (distance) C4'-P energy: -70.915 bonds (distance) P-C4' energy: -79.167 flat angles C4'-P-C4' energy: -90.551 flat angles P-C4'-P energy: -60.480 tors. eta vs tors. theta energy: -145.461 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1482.905634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.905634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.993984 (E_RNA) where: Base-Base interactions energy: -1056.586 where: short stacking energy: -433.775 Base-Backbone interact. energy: -0.854 local terms energy: -427.553773 where: bonds (distance) C4'-P energy: -72.307 bonds (distance) P-C4' energy: -74.892 flat angles C4'-P-C4' energy: -86.475 flat angles P-C4'-P energy: -68.964 tors. eta vs tors. theta energy: -124.917 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1434.554018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.554018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.567374 (E_RNA) where: Base-Base interactions energy: -995.263 where: short stacking energy: -433.369 Base-Backbone interact. energy: -0.920 local terms energy: -439.383588 where: bonds (distance) C4'-P energy: -78.004 bonds (distance) P-C4' energy: -84.073 flat angles C4'-P-C4' energy: -92.939 flat angles P-C4'-P energy: -52.511 tors. eta vs tors. theta energy: -131.856 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1404.083339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.083339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.617079 (E_RNA) where: Base-Base interactions energy: -1005.800 where: short stacking energy: -427.026 Base-Backbone interact. energy: 0.731 local terms energy: -399.548354 where: bonds (distance) C4'-P energy: -60.178 bonds (distance) P-C4' energy: -66.512 flat angles C4'-P-C4' energy: -85.495 flat angles P-C4'-P energy: -58.116 tors. eta vs tors. theta energy: -129.246 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1276.536775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.536775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.636475 (E_RNA) where: Base-Base interactions energy: -888.080 where: short stacking energy: -371.173 Base-Backbone interact. energy: -2.867 local terms energy: -386.689504 where: bonds (distance) C4'-P energy: -68.868 bonds (distance) P-C4' energy: -82.024 flat angles C4'-P-C4' energy: -69.648 flat angles P-C4'-P energy: -58.107 tors. eta vs tors. theta energy: -108.042 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1306.126959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.126959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.789821 (E_RNA) where: Base-Base interactions energy: -939.303 where: short stacking energy: -398.820 Base-Backbone interact. energy: 1.001 local terms energy: -370.488231 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -84.169 flat angles P-C4'-P energy: -55.658 tors. eta vs tors. theta energy: -122.355 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1188.848928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.848928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.601177 (E_RNA) where: Base-Base interactions energy: -833.333 where: short stacking energy: -330.038 Base-Backbone interact. energy: 1.777 local terms energy: -359.045304 where: bonds (distance) C4'-P energy: -61.045 bonds (distance) P-C4' energy: -78.152 flat angles C4'-P-C4' energy: -71.964 flat angles P-C4'-P energy: -54.354 tors. eta vs tors. theta energy: -93.530 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1090.730621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.730621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.232575 (E_RNA) where: Base-Base interactions energy: -805.403 where: short stacking energy: -323.188 Base-Backbone interact. energy: -1.908 local terms energy: -288.921876 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -57.735 flat angles C4'-P-C4' energy: -75.257 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -72.731 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1593.481123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.481123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.000049 (E_RNA) where: Base-Base interactions energy: -1124.402 where: short stacking energy: -502.653 Base-Backbone interact. energy: -1.260 local terms energy: -469.338241 where: bonds (distance) C4'-P energy: -81.034 bonds (distance) P-C4' energy: -87.416 flat angles C4'-P-C4' energy: -93.972 flat angles P-C4'-P energy: -59.252 tors. eta vs tors. theta energy: -147.664 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1566.035262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.035262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.399034 (E_RNA) where: Base-Base interactions energy: -1097.691 where: short stacking energy: -485.561 Base-Backbone interact. energy: 0.932 local terms energy: -471.639963 where: bonds (distance) C4'-P energy: -79.581 bonds (distance) P-C4' energy: -79.044 flat angles C4'-P-C4' energy: -96.681 flat angles P-C4'-P energy: -67.568 tors. eta vs tors. theta energy: -148.766 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1551.285076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.285076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.377239 (E_RNA) where: Base-Base interactions energy: -1093.063 where: short stacking energy: -470.844 Base-Backbone interact. energy: 0.577 local terms energy: -459.891875 where: bonds (distance) C4'-P energy: -74.034 bonds (distance) P-C4' energy: -84.030 flat angles C4'-P-C4' energy: -94.286 flat angles P-C4'-P energy: -64.483 tors. eta vs tors. theta energy: -143.058 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1493.616146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.616146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.049412 (E_RNA) where: Base-Base interactions energy: -1058.244 where: short stacking energy: -440.708 Base-Backbone interact. energy: -0.136 local terms energy: -436.669485 where: bonds (distance) C4'-P energy: -71.674 bonds (distance) P-C4' energy: -84.976 flat angles C4'-P-C4' energy: -90.642 flat angles P-C4'-P energy: -60.153 tors. eta vs tors. theta energy: -129.224 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1449.696504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.696504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.037475 (E_RNA) where: Base-Base interactions energy: -1017.554 where: short stacking energy: -454.570 Base-Backbone interact. energy: -0.309 local terms energy: -433.173963 where: bonds (distance) C4'-P energy: -68.298 bonds (distance) P-C4' energy: -80.229 flat angles C4'-P-C4' energy: -90.115 flat angles P-C4'-P energy: -63.909 tors. eta vs tors. theta energy: -130.622 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1366.950671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.950671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.144182 (E_RNA) where: Base-Base interactions energy: -937.790 where: short stacking energy: -417.770 Base-Backbone interact. energy: -0.504 local terms energy: -430.850736 where: bonds (distance) C4'-P energy: -76.823 bonds (distance) P-C4' energy: -77.937 flat angles C4'-P-C4' energy: -90.429 flat angles P-C4'-P energy: -59.814 tors. eta vs tors. theta energy: -125.847 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1335.480274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.480274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.974605 (E_RNA) where: Base-Base interactions energy: -945.177 where: short stacking energy: -420.726 Base-Backbone interact. energy: -0.005 local terms energy: -391.793382 where: bonds (distance) C4'-P energy: -71.484 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -91.182 flat angles P-C4'-P energy: -46.092 tors. eta vs tors. theta energy: -121.688 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1269.272999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.272999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.243358 (E_RNA) where: Base-Base interactions energy: -896.250 where: short stacking energy: -386.608 Base-Backbone interact. energy: -0.086 local terms energy: -373.907730 where: bonds (distance) C4'-P energy: -66.697 bonds (distance) P-C4' energy: -75.162 flat angles C4'-P-C4' energy: -75.750 flat angles P-C4'-P energy: -51.654 tors. eta vs tors. theta energy: -104.644 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1181.707388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.707388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.196855 (E_RNA) where: Base-Base interactions energy: -829.439 where: short stacking energy: -358.036 Base-Backbone interact. energy: -2.384 local terms energy: -351.373472 where: bonds (distance) C4'-P energy: -59.681 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -81.981 flat angles P-C4'-P energy: -54.473 tors. eta vs tors. theta energy: -97.460 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1094.434944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.434944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.437989 (E_RNA) where: Base-Base interactions energy: -780.432 where: short stacking energy: -327.179 Base-Backbone interact. energy: -0.354 local terms energy: -317.652933 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -66.212 flat angles C4'-P-C4' energy: -78.028 flat angles P-C4'-P energy: -46.907 tors. eta vs tors. theta energy: -73.050 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1604.332645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.332645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.211577 (E_RNA) where: Base-Base interactions energy: -1120.885 where: short stacking energy: -481.432 Base-Backbone interact. energy: -1.020 local terms energy: -484.306813 where: bonds (distance) C4'-P energy: -89.132 bonds (distance) P-C4' energy: -93.414 flat angles C4'-P-C4' energy: -91.852 flat angles P-C4'-P energy: -62.721 tors. eta vs tors. theta energy: -147.189 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1588.930469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.930469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.952748 (E_RNA) where: Base-Base interactions energy: -1111.818 where: short stacking energy: -481.286 Base-Backbone interact. energy: -0.657 local terms energy: -478.477841 where: bonds (distance) C4'-P energy: -79.270 bonds (distance) P-C4' energy: -85.622 flat angles C4'-P-C4' energy: -99.444 flat angles P-C4'-P energy: -63.594 tors. eta vs tors. theta energy: -150.548 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1539.793890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.793890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.774476 (E_RNA) where: Base-Base interactions energy: -1081.138 where: short stacking energy: -468.159 Base-Backbone interact. energy: -2.424 local terms energy: -457.212181 where: bonds (distance) C4'-P energy: -80.915 bonds (distance) P-C4' energy: -81.356 flat angles C4'-P-C4' energy: -86.655 flat angles P-C4'-P energy: -66.298 tors. eta vs tors. theta energy: -141.988 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1496.570796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.570796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.723824 (E_RNA) where: Base-Base interactions energy: -1077.087 where: short stacking energy: -474.008 Base-Backbone interact. energy: -1.484 local terms energy: -419.152743 where: bonds (distance) C4'-P energy: -67.159 bonds (distance) P-C4' energy: -60.633 flat angles C4'-P-C4' energy: -87.609 flat angles P-C4'-P energy: -62.923 tors. eta vs tors. theta energy: -140.828 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1450.227716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.227716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.395287 (E_RNA) where: Base-Base interactions energy: -1022.814 where: short stacking energy: -429.126 Base-Backbone interact. energy: -1.209 local terms energy: -427.372321 where: bonds (distance) C4'-P energy: -66.979 bonds (distance) P-C4' energy: -76.627 flat angles C4'-P-C4' energy: -88.712 flat angles P-C4'-P energy: -67.330 tors. eta vs tors. theta energy: -127.723 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1440.046773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.046773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.602333 (E_RNA) where: Base-Base interactions energy: -1022.525 where: short stacking energy: -439.732 Base-Backbone interact. energy: -1.126 local terms energy: -417.951474 where: bonds (distance) C4'-P energy: -66.735 bonds (distance) P-C4' energy: -85.167 flat angles C4'-P-C4' energy: -88.786 flat angles P-C4'-P energy: -48.613 tors. eta vs tors. theta energy: -128.650 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1332.134696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.134696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.196836 (E_RNA) where: Base-Base interactions energy: -937.763 where: short stacking energy: -408.365 Base-Backbone interact. energy: 0.723 local terms energy: -396.157257 where: bonds (distance) C4'-P energy: -65.517 bonds (distance) P-C4' energy: -74.097 flat angles C4'-P-C4' energy: -88.285 flat angles P-C4'-P energy: -53.635 tors. eta vs tors. theta energy: -114.623 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1211.003964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.003964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.381038 (E_RNA) where: Base-Base interactions energy: -856.596 where: short stacking energy: -356.008 Base-Backbone interact. energy: 0.860 local terms energy: -357.644890 where: bonds (distance) C4'-P energy: -70.448 bonds (distance) P-C4' energy: -63.892 flat angles C4'-P-C4' energy: -78.869 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -96.655 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1196.221687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.221687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.104383 (E_RNA) where: Base-Base interactions energy: -868.704 where: short stacking energy: -340.930 Base-Backbone interact. energy: 2.328 local terms energy: -330.728603 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -82.442 flat angles C4'-P-C4' energy: -69.773 flat angles P-C4'-P energy: -43.118 tors. eta vs tors. theta energy: -84.326 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1084.712444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.712444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.612404 (E_RNA) where: Base-Base interactions energy: -763.719 where: short stacking energy: -318.520 Base-Backbone interact. energy: 0.745 local terms energy: -322.638300 where: bonds (distance) C4'-P energy: -56.730 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -67.946 flat angles P-C4'-P energy: -60.965 tors. eta vs tors. theta energy: -87.573 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1580.220627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.220627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.688277 (E_RNA) where: Base-Base interactions energy: -1113.840 where: short stacking energy: -483.264 Base-Backbone interact. energy: 2.198 local terms energy: -470.045939 where: bonds (distance) C4'-P energy: -79.600 bonds (distance) P-C4' energy: -80.797 flat angles C4'-P-C4' energy: -92.659 flat angles P-C4'-P energy: -71.427 tors. eta vs tors. theta energy: -145.563 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1588.610786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.610786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.056157 (E_RNA) where: Base-Base interactions energy: -1120.394 where: short stacking energy: -496.913 Base-Backbone interact. energy: -1.394 local terms energy: -468.268183 where: bonds (distance) C4'-P energy: -83.715 bonds (distance) P-C4' energy: -78.947 flat angles C4'-P-C4' energy: -93.334 flat angles P-C4'-P energy: -64.754 tors. eta vs tors. theta energy: -147.517 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1532.706181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.706181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.320883 (E_RNA) where: Base-Base interactions energy: -1103.637 where: short stacking energy: -490.610 Base-Backbone interact. energy: -0.615 local terms energy: -430.069039 where: bonds (distance) C4'-P energy: -64.264 bonds (distance) P-C4' energy: -77.571 flat angles C4'-P-C4' energy: -89.672 flat angles P-C4'-P energy: -52.567 tors. eta vs tors. theta energy: -145.995 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1490.112565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.112565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.412031 (E_RNA) where: Base-Base interactions energy: -1044.892 where: short stacking energy: -456.335 Base-Backbone interact. energy: -0.186 local terms energy: -446.334639 where: bonds (distance) C4'-P energy: -73.057 bonds (distance) P-C4' energy: -81.080 flat angles C4'-P-C4' energy: -89.687 flat angles P-C4'-P energy: -66.310 tors. eta vs tors. theta energy: -136.201 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1442.203848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.203848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.517736 (E_RNA) where: Base-Base interactions energy: -1034.649 where: short stacking energy: -436.471 Base-Backbone interact. energy: -2.165 local terms energy: -406.703330 where: bonds (distance) C4'-P energy: -74.210 bonds (distance) P-C4' energy: -73.445 flat angles C4'-P-C4' energy: -75.480 flat angles P-C4'-P energy: -58.679 tors. eta vs tors. theta energy: -124.889 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1393.103777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.103777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.416505 (E_RNA) where: Base-Base interactions energy: -988.570 where: short stacking energy: -433.202 Base-Backbone interact. energy: -1.856 local terms energy: -403.991158 where: bonds (distance) C4'-P energy: -73.369 bonds (distance) P-C4' energy: -59.961 flat angles C4'-P-C4' energy: -85.708 flat angles P-C4'-P energy: -58.706 tors. eta vs tors. theta energy: -126.247 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1316.449630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.449630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.118249 (E_RNA) where: Base-Base interactions energy: -937.212 where: short stacking energy: -398.365 Base-Backbone interact. energy: -1.069 local terms energy: -380.836440 where: bonds (distance) C4'-P energy: -66.064 bonds (distance) P-C4' energy: -68.848 flat angles C4'-P-C4' energy: -75.778 flat angles P-C4'-P energy: -56.027 tors. eta vs tors. theta energy: -114.120 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1266.456408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.456408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.570344 (E_RNA) where: Base-Base interactions energy: -888.108 where: short stacking energy: -386.068 Base-Backbone interact. energy: 0.689 local terms energy: -381.150900 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -77.739 flat angles C4'-P-C4' energy: -81.080 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -119.261 Dist. restrs. and SS energy: 2.114 (S_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: 160 Temperature: 1.300000 Total energy: -1196.731230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.731230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.946010 (E_RNA) where: Base-Base interactions energy: -853.730 where: short stacking energy: -345.930 Base-Backbone interact. energy: 2.136 local terms energy: -346.351855 where: bonds (distance) C4'-P energy: -75.119 bonds (distance) P-C4' energy: -58.180 flat angles C4'-P-C4' energy: -72.712 flat angles P-C4'-P energy: -47.216 tors. eta vs tors. theta energy: -93.124 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1095.837648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.837648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.825796 (E_RNA) where: Base-Base interactions energy: -778.597 where: short stacking energy: -337.942 Base-Backbone interact. energy: -1.793 local terms energy: -316.436025 where: bonds (distance) C4'-P energy: -61.340 bonds (distance) P-C4' energy: -66.716 flat angles C4'-P-C4' energy: -65.073 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -82.357 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1601.579756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.579756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.931294 (E_RNA) where: Base-Base interactions energy: -1120.734 where: short stacking energy: -476.643 Base-Backbone interact. energy: 1.775 local terms energy: -483.971758 where: bonds (distance) C4'-P energy: -88.887 bonds (distance) P-C4' energy: -79.034 flat angles C4'-P-C4' energy: -96.680 flat angles P-C4'-P energy: -67.868 tors. eta vs tors. theta energy: -151.503 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1574.394624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.394624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.967394 (E_RNA) where: Base-Base interactions energy: -1109.992 where: short stacking energy: -479.790 Base-Backbone interact. energy: -0.605 local terms energy: -465.370454 where: bonds (distance) C4'-P energy: -79.158 bonds (distance) P-C4' energy: -83.647 flat angles C4'-P-C4' energy: -88.898 flat angles P-C4'-P energy: -70.492 tors. eta vs tors. theta energy: -143.176 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1534.111681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.111681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.776372 (E_RNA) where: Base-Base interactions energy: -1097.808 where: short stacking energy: -471.729 Base-Backbone interact. energy: -0.530 local terms energy: -437.437636 where: bonds (distance) C4'-P energy: -75.735 bonds (distance) P-C4' energy: -71.789 flat angles C4'-P-C4' energy: -94.526 flat angles P-C4'-P energy: -55.353 tors. eta vs tors. theta energy: -140.033 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1473.520864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.520864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.292961 (E_RNA) where: Base-Base interactions energy: -1048.200 where: short stacking energy: -450.017 Base-Backbone interact. energy: -2.219 local terms energy: -424.873128 where: bonds (distance) C4'-P energy: -78.873 bonds (distance) P-C4' energy: -65.692 flat angles C4'-P-C4' energy: -92.778 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -135.384 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1438.936319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.936319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.748137 (E_RNA) where: Base-Base interactions energy: -1008.745 where: short stacking energy: -453.077 Base-Backbone interact. energy: -0.640 local terms energy: -431.363885 where: bonds (distance) C4'-P energy: -68.350 bonds (distance) P-C4' energy: -74.721 flat angles C4'-P-C4' energy: -86.709 flat angles P-C4'-P energy: -60.827 tors. eta vs tors. theta energy: -140.757 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1405.377390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.377390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.520681 (E_RNA) where: Base-Base interactions energy: -984.974 where: short stacking energy: -426.685 Base-Backbone interact. energy: -0.198 local terms energy: -421.347968 where: bonds (distance) C4'-P energy: -73.059 bonds (distance) P-C4' energy: -68.885 flat angles C4'-P-C4' energy: -88.751 flat angles P-C4'-P energy: -66.069 tors. eta vs tors. theta energy: -124.583 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1386.049361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.049361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.707935 (E_RNA) where: Base-Base interactions energy: -985.187 where: short stacking energy: -427.399 Base-Backbone interact. energy: -2.597 local terms energy: -398.923076 where: bonds (distance) C4'-P energy: -68.964 bonds (distance) P-C4' energy: -69.700 flat angles C4'-P-C4' energy: -81.568 flat angles P-C4'-P energy: -58.062 tors. eta vs tors. theta energy: -120.629 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1293.460395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.460395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.382799 (E_RNA) where: Base-Base interactions energy: -937.581 where: short stacking energy: -409.325 Base-Backbone interact. energy: 2.359 local terms energy: -360.160037 where: bonds (distance) C4'-P energy: -66.124 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -75.478 flat angles P-C4'-P energy: -52.532 tors. eta vs tors. theta energy: -115.372 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1222.937184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.937184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.670420 (E_RNA) where: Base-Base interactions energy: -902.493 where: short stacking energy: -381.779 Base-Backbone interact. energy: -1.157 local terms energy: -320.020621 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -66.819 flat angles P-C4'-P energy: -43.599 tors. eta vs tors. theta energy: -104.875 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1096.427528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.427528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.448772 (E_RNA) where: Base-Base interactions energy: -774.233 where: short stacking energy: -308.115 Base-Backbone interact. energy: -1.452 local terms energy: -321.763358 where: bonds (distance) C4'-P energy: -74.936 bonds (distance) P-C4' energy: -59.817 flat angles C4'-P-C4' energy: -69.135 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -82.182 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1614.389375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.389375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.206942 (E_RNA) where: Base-Base interactions energy: -1155.159 where: short stacking energy: -515.369 Base-Backbone interact. energy: -0.744 local terms energy: -460.304199 where: bonds (distance) C4'-P energy: -74.461 bonds (distance) P-C4' energy: -71.947 flat angles C4'-P-C4' energy: -92.732 flat angles P-C4'-P energy: -67.850 tors. eta vs tors. theta energy: -153.313 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1564.077634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.077634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.741455 (E_RNA) where: Base-Base interactions energy: -1117.867 where: short stacking energy: -483.038 Base-Backbone interact. energy: -0.780 local terms energy: -446.095179 where: bonds (distance) C4'-P energy: -71.870 bonds (distance) P-C4' energy: -71.784 flat angles C4'-P-C4' energy: -90.384 flat angles P-C4'-P energy: -61.201 tors. eta vs tors. theta energy: -150.856 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1518.306308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.306308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.903875 (E_RNA) where: Base-Base interactions energy: -1077.049 where: short stacking energy: -458.156 Base-Backbone interact. energy: -0.335 local terms energy: -442.520503 where: bonds (distance) C4'-P energy: -73.534 bonds (distance) P-C4' energy: -78.189 flat angles C4'-P-C4' energy: -90.613 flat angles P-C4'-P energy: -58.826 tors. eta vs tors. theta energy: -141.358 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1466.098166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.098166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.064407 (E_RNA) where: Base-Base interactions energy: -1022.814 where: short stacking energy: -441.601 Base-Backbone interact. energy: -0.224 local terms energy: -444.026959 where: bonds (distance) C4'-P energy: -93.930 bonds (distance) P-C4' energy: -80.626 flat angles C4'-P-C4' energy: -81.082 flat angles P-C4'-P energy: -60.123 tors. eta vs tors. theta energy: -128.265 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1446.760201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.760201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.247285 (E_RNA) where: Base-Base interactions energy: -1034.889 where: short stacking energy: -444.743 Base-Backbone interact. energy: -1.659 local terms energy: -410.698565 where: bonds (distance) C4'-P energy: -71.068 bonds (distance) P-C4' energy: -76.451 flat angles C4'-P-C4' energy: -88.799 flat angles P-C4'-P energy: -47.254 tors. eta vs tors. theta energy: -127.127 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1417.185312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.185312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.723022 (E_RNA) where: Base-Base interactions energy: -1015.157 where: short stacking energy: -447.158 Base-Backbone interact. energy: -0.692 local terms energy: -402.873954 where: bonds (distance) C4'-P energy: -61.493 bonds (distance) P-C4' energy: -71.415 flat angles C4'-P-C4' energy: -90.875 flat angles P-C4'-P energy: -52.090 tors. eta vs tors. theta energy: -127.001 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1353.414070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.414070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.784074 (E_RNA) where: Base-Base interactions energy: -953.283 where: short stacking energy: -426.022 Base-Backbone interact. energy: 0.422 local terms energy: -401.923356 where: bonds (distance) C4'-P energy: -69.305 bonds (distance) P-C4' energy: -81.586 flat angles C4'-P-C4' energy: -85.647 flat angles P-C4'-P energy: -48.387 tors. eta vs tors. theta energy: -116.999 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1332.790756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.790756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.775919 (E_RNA) where: Base-Base interactions energy: -936.979 where: short stacking energy: -382.774 Base-Backbone interact. energy: -1.171 local terms energy: -396.626085 where: bonds (distance) C4'-P energy: -73.471 bonds (distance) P-C4' energy: -73.644 flat angles C4'-P-C4' energy: -81.918 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -123.710 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1167.591469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.591469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.414211 (E_RNA) where: Base-Base interactions energy: -815.776 where: short stacking energy: -346.962 Base-Backbone interact. energy: -0.353 local terms energy: -353.285415 where: bonds (distance) C4'-P energy: -68.539 bonds (distance) P-C4' energy: -67.916 flat angles C4'-P-C4' energy: -76.932 flat angles P-C4'-P energy: -47.129 tors. eta vs tors. theta energy: -92.769 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1119.967953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.967953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.802782 (E_RNA) where: Base-Base interactions energy: -799.283 where: short stacking energy: -338.696 Base-Backbone interact. energy: -1.441 local terms energy: -320.078461 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -67.426 flat angles C4'-P-C4' energy: -72.967 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -84.112 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1608.498199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.498199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.264249 (E_RNA) where: Base-Base interactions energy: -1134.238 where: short stacking energy: -494.236 Base-Backbone interact. energy: -1.281 local terms energy: -474.744725 where: bonds (distance) C4'-P energy: -80.420 bonds (distance) P-C4' energy: -75.467 flat angles C4'-P-C4' energy: -94.802 flat angles P-C4'-P energy: -71.275 tors. eta vs tors. theta energy: -152.780 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1585.227989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.227989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.126942 (E_RNA) where: Base-Base interactions energy: -1126.201 where: short stacking energy: -486.078 Base-Backbone interact. energy: -0.766 local terms energy: -459.160680 where: bonds (distance) C4'-P energy: -73.132 bonds (distance) P-C4' energy: -90.338 flat angles C4'-P-C4' energy: -87.795 flat angles P-C4'-P energy: -62.344 tors. eta vs tors. theta energy: -145.551 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1532.646232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.646232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.892434 (E_RNA) where: Base-Base interactions energy: -1068.961 where: short stacking energy: -479.454 Base-Backbone interact. energy: -3.563 local terms energy: -461.368335 where: bonds (distance) C4'-P energy: -65.474 bonds (distance) P-C4' energy: -81.245 flat angles C4'-P-C4' energy: -95.030 flat angles P-C4'-P energy: -66.689 tors. eta vs tors. theta energy: -152.930 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1471.801234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.801234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.379773 (E_RNA) where: Base-Base interactions energy: -1036.912 where: short stacking energy: -448.447 Base-Backbone interact. energy: -1.305 local terms energy: -435.163008 where: bonds (distance) C4'-P energy: -81.073 bonds (distance) P-C4' energy: -59.519 flat angles C4'-P-C4' energy: -90.974 flat angles P-C4'-P energy: -69.401 tors. eta vs tors. theta energy: -134.196 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1434.682527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.682527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.685491 (E_RNA) where: Base-Base interactions energy: -998.843 where: short stacking energy: -437.340 Base-Backbone interact. energy: -1.209 local terms energy: -435.633212 where: bonds (distance) C4'-P energy: -69.453 bonds (distance) P-C4' energy: -72.475 flat angles C4'-P-C4' energy: -95.420 flat angles P-C4'-P energy: -70.610 tors. eta vs tors. theta energy: -127.675 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1337.078679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.078679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.220042 (E_RNA) where: Base-Base interactions energy: -958.933 where: short stacking energy: -423.753 Base-Backbone interact. energy: -0.808 local terms energy: -379.479352 where: bonds (distance) C4'-P energy: -79.432 bonds (distance) P-C4' energy: -67.708 flat angles C4'-P-C4' energy: -76.725 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -117.704 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1376.220378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.220378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.670277 (E_RNA) where: Base-Base interactions energy: -985.021 where: short stacking energy: -419.554 Base-Backbone interact. energy: -0.321 local terms energy: -392.328427 where: bonds (distance) C4'-P energy: -62.576 bonds (distance) P-C4' energy: -76.313 flat angles C4'-P-C4' energy: -85.661 flat angles P-C4'-P energy: -48.138 tors. eta vs tors. theta energy: -119.640 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1298.883144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.883144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.868654 (E_RNA) where: Base-Base interactions energy: -924.925 where: short stacking energy: -399.817 Base-Backbone interact. energy: -2.307 local terms energy: -372.636326 where: bonds (distance) C4'-P energy: -62.389 bonds (distance) P-C4' energy: -65.662 flat angles C4'-P-C4' energy: -73.119 flat angles P-C4'-P energy: -56.382 tors. eta vs tors. theta energy: -115.085 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1186.246114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.246114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.457546 (E_RNA) where: Base-Base interactions energy: -832.172 where: short stacking energy: -349.196 Base-Backbone interact. energy: -0.286 local terms energy: -354.999701 where: bonds (distance) C4'-P energy: -68.593 bonds (distance) P-C4' energy: -61.093 flat angles C4'-P-C4' energy: -75.108 flat angles P-C4'-P energy: -52.199 tors. eta vs tors. theta energy: -98.007 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1117.239236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.239236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.845599 (E_RNA) where: Base-Base interactions energy: -803.814 where: short stacking energy: -344.782 Base-Backbone interact. energy: 2.896 local terms energy: -316.927345 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -66.617 flat angles C4'-P-C4' energy: -70.555 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -90.942 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1596.832071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.832071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.304237 (E_RNA) where: Base-Base interactions energy: -1127.127 where: short stacking energy: -502.932 Base-Backbone interact. energy: -1.957 local terms energy: -469.220257 where: bonds (distance) C4'-P energy: -73.078 bonds (distance) P-C4' energy: -87.133 flat angles C4'-P-C4' energy: -100.856 flat angles P-C4'-P energy: -57.715 tors. eta vs tors. theta energy: -150.438 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1597.133735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.133735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.501338 (E_RNA) where: Base-Base interactions energy: -1126.106 where: short stacking energy: -490.823 Base-Backbone interact. energy: -0.188 local terms energy: -472.206577 where: bonds (distance) C4'-P energy: -87.108 bonds (distance) P-C4' energy: -73.972 flat angles C4'-P-C4' energy: -95.055 flat angles P-C4'-P energy: -62.629 tors. eta vs tors. theta energy: -153.444 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1540.867306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.867306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.047810 (E_RNA) where: Base-Base interactions energy: -1098.806 where: short stacking energy: -481.413 Base-Backbone interact. energy: -1.407 local terms energy: -441.834411 where: bonds (distance) C4'-P energy: -72.171 bonds (distance) P-C4' energy: -69.576 flat angles C4'-P-C4' energy: -93.356 flat angles P-C4'-P energy: -62.052 tors. eta vs tors. theta energy: -144.680 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1459.695679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.695679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.390488 (E_RNA) where: Base-Base interactions energy: -1038.703 where: short stacking energy: -459.259 Base-Backbone interact. energy: 0.376 local terms energy: -423.062847 where: bonds (distance) C4'-P energy: -68.426 bonds (distance) P-C4' energy: -72.774 flat angles C4'-P-C4' energy: -88.841 flat angles P-C4'-P energy: -60.885 tors. eta vs tors. theta energy: -132.138 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1439.877529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.877529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.028261 (E_RNA) where: Base-Base interactions energy: -1041.485 where: short stacking energy: -453.396 Base-Backbone interact. energy: -0.750 local terms energy: -398.793343 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -71.923 flat angles C4'-P-C4' energy: -83.212 flat angles P-C4'-P energy: -53.685 tors. eta vs tors. theta energy: -130.912 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1336.959772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.959772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.996155 (E_RNA) where: Base-Base interactions energy: -946.464 where: short stacking energy: -413.303 Base-Backbone interact. energy: -0.509 local terms energy: -392.022848 where: bonds (distance) C4'-P energy: -67.987 bonds (distance) P-C4' energy: -78.085 flat angles C4'-P-C4' energy: -85.417 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -119.147 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1338.277414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.277414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.255667 (E_RNA) where: Base-Base interactions energy: -937.796 where: short stacking energy: -425.921 Base-Backbone interact. energy: -1.008 local terms energy: -400.451932 where: bonds (distance) C4'-P energy: -61.048 bonds (distance) P-C4' energy: -75.993 flat angles C4'-P-C4' energy: -81.274 flat angles P-C4'-P energy: -60.933 tors. eta vs tors. theta energy: -121.204 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1310.461178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.461178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.778542 (E_RNA) where: Base-Base interactions energy: -918.721 where: short stacking energy: -388.451 Base-Backbone interact. energy: -1.771 local terms energy: -391.286302 where: bonds (distance) C4'-P energy: -60.966 bonds (distance) P-C4' energy: -72.598 flat angles C4'-P-C4' energy: -89.434 flat angles P-C4'-P energy: -52.026 tors. eta vs tors. theta energy: -116.262 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1143.970723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.970723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.879015 (E_RNA) where: Base-Base interactions energy: -800.560 where: short stacking energy: -338.439 Base-Backbone interact. energy: -1.898 local terms energy: -342.420945 where: bonds (distance) C4'-P energy: -56.098 bonds (distance) P-C4' energy: -68.440 flat angles C4'-P-C4' energy: -71.825 flat angles P-C4'-P energy: -55.522 tors. eta vs tors. theta energy: -90.537 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1081.687603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.687603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.708890 (E_RNA) where: Base-Base interactions energy: -767.299 where: short stacking energy: -327.088 Base-Backbone interact. energy: 0.673 local terms energy: -316.082293 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -66.439 flat angles C4'-P-C4' energy: -78.949 flat angles P-C4'-P energy: -42.648 tors. eta vs tors. theta energy: -81.781 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1598.836177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.836177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.562525 (E_RNA) where: Base-Base interactions energy: -1140.170 where: short stacking energy: -507.096 Base-Backbone interact. energy: -0.761 local terms energy: -459.631045 where: bonds (distance) C4'-P energy: -77.568 bonds (distance) P-C4' energy: -75.597 flat angles C4'-P-C4' energy: -94.996 flat angles P-C4'-P energy: -59.581 tors. eta vs tors. theta energy: -151.889 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1563.367325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.367325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.575041 (E_RNA) where: Base-Base interactions energy: -1090.344 where: short stacking energy: -474.323 Base-Backbone interact. energy: -1.735 local terms energy: -472.496143 where: bonds (distance) C4'-P energy: -78.735 bonds (distance) P-C4' energy: -86.760 flat angles C4'-P-C4' energy: -92.056 flat angles P-C4'-P energy: -69.372 tors. eta vs tors. theta energy: -145.573 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1552.514966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.514966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.712574 (E_RNA) where: Base-Base interactions energy: -1103.800 where: short stacking energy: -470.050 Base-Backbone interact. energy: -0.769 local terms energy: -449.142872 where: bonds (distance) C4'-P energy: -81.288 bonds (distance) P-C4' energy: -70.321 flat angles C4'-P-C4' energy: -89.264 flat angles P-C4'-P energy: -62.468 tors. eta vs tors. theta energy: -145.802 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1462.173039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.173039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.268936 (E_RNA) where: Base-Base interactions energy: -1021.914 where: short stacking energy: -443.736 Base-Backbone interact. energy: -2.482 local terms energy: -438.873076 where: bonds (distance) C4'-P energy: -81.874 bonds (distance) P-C4' energy: -73.011 flat angles C4'-P-C4' energy: -88.177 flat angles P-C4'-P energy: -61.943 tors. eta vs tors. theta energy: -133.868 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1438.265430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.265430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.717828 (E_RNA) where: Base-Base interactions energy: -1038.973 where: short stacking energy: -432.169 Base-Backbone interact. energy: -1.882 local terms energy: -398.862358 where: bonds (distance) C4'-P energy: -78.435 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -82.633 flat angles P-C4'-P energy: -48.564 tors. eta vs tors. theta energy: -127.350 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1365.989320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.989320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.238441 (E_RNA) where: Base-Base interactions energy: -991.315 where: short stacking energy: -422.299 Base-Backbone interact. energy: 1.092 local terms energy: -378.015185 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -75.854 flat angles C4'-P-C4' energy: -77.944 flat angles P-C4'-P energy: -53.745 tors. eta vs tors. theta energy: -117.985 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1383.533353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.533353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.969361 (E_RNA) where: Base-Base interactions energy: -979.480 where: short stacking energy: -416.763 Base-Backbone interact. energy: -0.342 local terms energy: -405.147989 where: bonds (distance) C4'-P energy: -67.838 bonds (distance) P-C4' energy: -68.140 flat angles C4'-P-C4' energy: -91.929 flat angles P-C4'-P energy: -48.123 tors. eta vs tors. theta energy: -129.117 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1334.028358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.028358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.024487 (E_RNA) where: Base-Base interactions energy: -949.841 where: short stacking energy: -396.361 Base-Backbone interact. energy: -1.873 local terms energy: -383.310110 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -84.323 flat angles C4'-P-C4' energy: -76.838 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -120.876 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1138.546413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.546413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.726589 (E_RNA) where: Base-Base interactions energy: -816.406 where: short stacking energy: -341.628 Base-Backbone interact. energy: -0.991 local terms energy: -322.329158 where: bonds (distance) C4'-P energy: -53.245 bonds (distance) P-C4' energy: -61.070 flat angles C4'-P-C4' energy: -78.287 flat angles P-C4'-P energy: -45.058 tors. eta vs tors. theta energy: -84.670 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1087.461796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.461796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.992740 (E_RNA) where: Base-Base interactions energy: -750.779 where: short stacking energy: -316.060 Base-Backbone interact. energy: 4.578 local terms energy: -342.791453 where: bonds (distance) C4'-P energy: -68.162 bonds (distance) P-C4' energy: -77.886 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -45.596 tors. eta vs tors. theta energy: -91.029 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1590.704010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.704010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.558894 (E_RNA) where: Base-Base interactions energy: -1111.026 where: short stacking energy: -495.488 Base-Backbone interact. energy: -0.848 local terms energy: -479.684791 where: bonds (distance) C4'-P energy: -82.503 bonds (distance) P-C4' energy: -78.294 flat angles C4'-P-C4' energy: -104.052 flat angles P-C4'-P energy: -64.618 tors. eta vs tors. theta energy: -150.218 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1617.821528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.821528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.801239 (E_RNA) where: Base-Base interactions energy: -1146.093 where: short stacking energy: -512.262 Base-Backbone interact. energy: -0.887 local terms energy: -471.821275 where: bonds (distance) C4'-P energy: -82.000 bonds (distance) P-C4' energy: -77.215 flat angles C4'-P-C4' energy: -93.520 flat angles P-C4'-P energy: -68.202 tors. eta vs tors. theta energy: -150.884 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1531.739027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.739027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.377588 (E_RNA) where: Base-Base interactions energy: -1091.150 where: short stacking energy: -476.628 Base-Backbone interact. energy: -1.175 local terms energy: -441.052259 where: bonds (distance) C4'-P energy: -65.276 bonds (distance) P-C4' energy: -74.882 flat angles C4'-P-C4' energy: -95.624 flat angles P-C4'-P energy: -60.558 tors. eta vs tors. theta energy: -144.713 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1476.953527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.953527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.593323 (E_RNA) where: Base-Base interactions energy: -1039.047 where: short stacking energy: -448.347 Base-Backbone interact. energy: -1.465 local terms energy: -437.080577 where: bonds (distance) C4'-P energy: -77.844 bonds (distance) P-C4' energy: -73.454 flat angles C4'-P-C4' energy: -88.820 flat angles P-C4'-P energy: -61.160 tors. eta vs tors. theta energy: -135.803 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1413.647272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.647272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.852665 (E_RNA) where: Base-Base interactions energy: -998.180 where: short stacking energy: -429.369 Base-Backbone interact. energy: -0.356 local terms energy: -416.316023 where: bonds (distance) C4'-P energy: -74.498 bonds (distance) P-C4' energy: -78.875 flat angles C4'-P-C4' energy: -83.849 flat angles P-C4'-P energy: -53.215 tors. eta vs tors. theta energy: -125.878 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1386.528895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.528895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.424780 (E_RNA) where: Base-Base interactions energy: -978.273 where: short stacking energy: -412.453 Base-Backbone interact. energy: -0.335 local terms energy: -408.816901 where: bonds (distance) C4'-P energy: -71.585 bonds (distance) P-C4' energy: -69.806 flat angles C4'-P-C4' energy: -85.514 flat angles P-C4'-P energy: -52.343 tors. eta vs tors. theta energy: -129.568 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1336.754351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.754351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.709496 (E_RNA) where: Base-Base interactions energy: -963.796 where: short stacking energy: -391.703 Base-Backbone interact. energy: -1.199 local terms energy: -373.714110 where: bonds (distance) C4'-P energy: -67.857 bonds (distance) P-C4' energy: -70.716 flat angles C4'-P-C4' energy: -77.553 flat angles P-C4'-P energy: -54.972 tors. eta vs tors. theta energy: -102.617 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1326.600723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.600723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.254208 (E_RNA) where: Base-Base interactions energy: -957.779 where: short stacking energy: -393.886 Base-Backbone interact. energy: -2.195 local terms energy: -369.280153 where: bonds (distance) C4'-P energy: -61.739 bonds (distance) P-C4' energy: -62.442 flat angles C4'-P-C4' energy: -87.247 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -120.997 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1136.127408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.127408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.097843 (E_RNA) where: Base-Base interactions energy: -814.903 where: short stacking energy: -343.990 Base-Backbone interact. energy: -1.292 local terms energy: -323.903723 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -76.085 flat angles P-C4'-P energy: -48.455 tors. eta vs tors. theta energy: -90.574 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1082.536655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.536655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.253857 (E_RNA) where: Base-Base interactions energy: -786.221 where: short stacking energy: -338.550 Base-Backbone interact. energy: 0.613 local terms energy: -297.646015 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -74.720 flat angles P-C4'-P energy: -45.128 tors. eta vs tors. theta energy: -82.422 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1592.352825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.352825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.924297 (E_RNA) where: Base-Base interactions energy: -1122.742 where: short stacking energy: -485.881 Base-Backbone interact. energy: -1.218 local terms energy: -469.964257 where: bonds (distance) C4'-P energy: -78.415 bonds (distance) P-C4' energy: -90.107 flat angles C4'-P-C4' energy: -91.214 flat angles P-C4'-P energy: -68.171 tors. eta vs tors. theta energy: -142.057 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1584.603441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.603441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.882928 (E_RNA) where: Base-Base interactions energy: -1139.059 where: short stacking energy: -499.480 Base-Backbone interact. energy: 0.555 local terms energy: -447.379038 where: bonds (distance) C4'-P energy: -84.736 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -94.498 flat angles P-C4'-P energy: -67.049 tors. eta vs tors. theta energy: -145.112 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1564.820747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.820747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.473929 (E_RNA) where: Base-Base interactions energy: -1118.493 where: short stacking energy: -492.640 Base-Backbone interact. energy: -1.299 local terms energy: -445.681661 where: bonds (distance) C4'-P energy: -72.496 bonds (distance) P-C4' energy: -65.832 flat angles C4'-P-C4' energy: -91.039 flat angles P-C4'-P energy: -64.269 tors. eta vs tors. theta energy: -152.046 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1457.985675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.985675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.541855 (E_RNA) where: Base-Base interactions energy: -1034.591 where: short stacking energy: -452.420 Base-Backbone interact. energy: -0.142 local terms energy: -424.808830 where: bonds (distance) C4'-P energy: -75.834 bonds (distance) P-C4' energy: -75.718 flat angles C4'-P-C4' energy: -87.197 flat angles P-C4'-P energy: -52.261 tors. eta vs tors. theta energy: -133.799 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1435.474045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.474045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.420698 (E_RNA) where: Base-Base interactions energy: -1005.353 where: short stacking energy: -426.193 Base-Backbone interact. energy: -2.611 local terms energy: -429.456393 where: bonds (distance) C4'-P energy: -72.340 bonds (distance) P-C4' energy: -84.700 flat angles C4'-P-C4' energy: -85.698 flat angles P-C4'-P energy: -71.253 tors. eta vs tors. theta energy: -115.466 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1359.398466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.398466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.459589 (E_RNA) where: Base-Base interactions energy: -965.836 where: short stacking energy: -422.573 Base-Backbone interact. energy: -1.444 local terms energy: -394.179284 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -73.499 flat angles C4'-P-C4' energy: -86.089 flat angles P-C4'-P energy: -55.312 tors. eta vs tors. theta energy: -124.834 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1368.497523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.497523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.741277 (E_RNA) where: Base-Base interactions energy: -969.842 where: short stacking energy: -425.308 Base-Backbone interact. energy: -0.638 local terms energy: -399.260777 where: bonds (distance) C4'-P energy: -64.802 bonds (distance) P-C4' energy: -72.438 flat angles C4'-P-C4' energy: -84.779 flat angles P-C4'-P energy: -54.914 tors. eta vs tors. theta energy: -122.327 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1316.054842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.054842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.443177 (E_RNA) where: Base-Base interactions energy: -923.225 where: short stacking energy: -397.751 Base-Backbone interact. energy: -1.715 local terms energy: -392.503094 where: bonds (distance) C4'-P energy: -61.128 bonds (distance) P-C4' energy: -76.004 flat angles C4'-P-C4' energy: -82.092 flat angles P-C4'-P energy: -59.846 tors. eta vs tors. theta energy: -113.432 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1108.891222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.891222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.097863 (E_RNA) where: Base-Base interactions energy: -799.724 where: short stacking energy: -350.031 Base-Backbone interact. energy: -1.021 local terms energy: -309.352884 where: bonds (distance) C4'-P energy: -65.883 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -75.170 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -93.969 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1104.047411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.047411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.660940 (E_RNA) where: Base-Base interactions energy: -770.656 where: short stacking energy: -330.812 Base-Backbone interact. energy: -1.135 local terms energy: -333.870127 where: bonds (distance) C4'-P energy: -71.032 bonds (distance) P-C4' energy: -57.238 flat angles C4'-P-C4' energy: -76.220 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -87.765 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1572.232680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.232680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.993217 (E_RNA) where: Base-Base interactions energy: -1105.177 where: short stacking energy: -490.218 Base-Backbone interact. energy: -2.355 local terms energy: -465.460467 where: bonds (distance) C4'-P energy: -73.395 bonds (distance) P-C4' energy: -75.928 flat angles C4'-P-C4' energy: -101.007 flat angles P-C4'-P energy: -65.268 tors. eta vs tors. theta energy: -149.863 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1591.062227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.062227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.498040 (E_RNA) where: Base-Base interactions energy: -1105.508 where: short stacking energy: -486.984 Base-Backbone interact. energy: -0.702 local terms energy: -486.287987 where: bonds (distance) C4'-P energy: -83.529 bonds (distance) P-C4' energy: -92.086 flat angles C4'-P-C4' energy: -91.892 flat angles P-C4'-P energy: -69.967 tors. eta vs tors. theta energy: -148.815 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1551.596403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.596403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.789982 (E_RNA) where: Base-Base interactions energy: -1103.897 where: short stacking energy: -476.034 Base-Backbone interact. energy: -2.253 local terms energy: -446.640534 where: bonds (distance) C4'-P energy: -64.998 bonds (distance) P-C4' energy: -78.663 flat angles C4'-P-C4' energy: -93.744 flat angles P-C4'-P energy: -64.233 tors. eta vs tors. theta energy: -145.003 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1457.290951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.290951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.784830 (E_RNA) where: Base-Base interactions energy: -1040.165 where: short stacking energy: -455.699 Base-Backbone interact. energy: -0.768 local terms energy: -417.851428 where: bonds (distance) C4'-P energy: -70.892 bonds (distance) P-C4' energy: -72.459 flat angles C4'-P-C4' energy: -92.578 flat angles P-C4'-P energy: -53.118 tors. eta vs tors. theta energy: -128.805 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1468.249910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.249910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.529064 (E_RNA) where: Base-Base interactions energy: -1067.758 where: short stacking energy: -436.258 Base-Backbone interact. energy: 0.542 local terms energy: -401.312416 where: bonds (distance) C4'-P energy: -71.599 bonds (distance) P-C4' energy: -61.785 flat angles C4'-P-C4' energy: -82.065 flat angles P-C4'-P energy: -55.664 tors. eta vs tors. theta energy: -130.200 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1363.258839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.258839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.531275 (E_RNA) where: Base-Base interactions energy: -968.255 where: short stacking energy: -422.997 Base-Backbone interact. energy: -0.970 local terms energy: -395.307062 where: bonds (distance) C4'-P energy: -69.938 bonds (distance) P-C4' energy: -68.320 flat angles C4'-P-C4' energy: -86.965 flat angles P-C4'-P energy: -54.261 tors. eta vs tors. theta energy: -115.824 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1389.082360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.082360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.270498 (E_RNA) where: Base-Base interactions energy: -986.122 where: short stacking energy: -442.715 Base-Backbone interact. energy: -1.185 local terms energy: -402.963695 where: bonds (distance) C4'-P energy: -70.274 bonds (distance) P-C4' energy: -66.589 flat angles C4'-P-C4' energy: -81.265 flat angles P-C4'-P energy: -51.408 tors. eta vs tors. theta energy: -133.427 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1332.187600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.187600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.096333 (E_RNA) where: Base-Base interactions energy: -954.901 where: short stacking energy: -386.755 Base-Backbone interact. energy: -0.621 local terms energy: -377.573706 where: bonds (distance) C4'-P energy: -67.975 bonds (distance) P-C4' energy: -75.268 flat angles C4'-P-C4' energy: -72.411 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -117.641 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1109.895043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.895043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.584002 (E_RNA) where: Base-Base interactions energy: -777.581 where: short stacking energy: -336.414 Base-Backbone interact. energy: -1.197 local terms energy: -332.805341 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -69.454 flat angles C4'-P-C4' energy: -74.463 flat angles P-C4'-P energy: -48.563 tors. eta vs tors. theta energy: -83.364 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1131.385117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.385117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.133680 (E_RNA) where: Base-Base interactions energy: -792.971 where: short stacking energy: -324.886 Base-Backbone interact. energy: 0.024 local terms energy: -339.187141 where: bonds (distance) C4'-P energy: -70.229 bonds (distance) P-C4' energy: -79.927 flat angles C4'-P-C4' energy: -72.701 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -85.805 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1600.662365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.662365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.858155 (E_RNA) where: Base-Base interactions energy: -1130.820 where: short stacking energy: -498.051 Base-Backbone interact. energy: -3.187 local terms energy: -467.851148 where: bonds (distance) C4'-P energy: -77.761 bonds (distance) P-C4' energy: -85.150 flat angles C4'-P-C4' energy: -97.029 flat angles P-C4'-P energy: -61.477 tors. eta vs tors. theta energy: -146.434 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1589.489174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.489174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.601388 (E_RNA) where: Base-Base interactions energy: -1129.153 where: short stacking energy: -502.669 Base-Backbone interact. energy: -0.645 local terms energy: -460.802884 where: bonds (distance) C4'-P energy: -76.369 bonds (distance) P-C4' energy: -83.456 flat angles C4'-P-C4' energy: -94.130 flat angles P-C4'-P energy: -51.774 tors. eta vs tors. theta energy: -155.075 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1524.123649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.123649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.168281 (E_RNA) where: Base-Base interactions energy: -1085.119 where: short stacking energy: -476.003 Base-Backbone interact. energy: -0.308 local terms energy: -439.740513 where: bonds (distance) C4'-P energy: -68.973 bonds (distance) P-C4' energy: -66.576 flat angles C4'-P-C4' energy: -85.019 flat angles P-C4'-P energy: -72.719 tors. eta vs tors. theta energy: -146.453 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1465.064345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.064345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.624402 (E_RNA) where: Base-Base interactions energy: -1057.592 where: short stacking energy: -448.253 Base-Backbone interact. energy: -1.464 local terms energy: -407.568718 where: bonds (distance) C4'-P energy: -64.672 bonds (distance) P-C4' energy: -66.873 flat angles C4'-P-C4' energy: -82.885 flat angles P-C4'-P energy: -59.913 tors. eta vs tors. theta energy: -133.226 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1428.035087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.035087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.966475 (E_RNA) where: Base-Base interactions energy: -1008.072 where: short stacking energy: -419.460 Base-Backbone interact. energy: -1.084 local terms energy: -420.811067 where: bonds (distance) C4'-P energy: -80.218 bonds (distance) P-C4' energy: -69.091 flat angles C4'-P-C4' energy: -88.638 flat angles P-C4'-P energy: -56.879 tors. eta vs tors. theta energy: -125.985 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1377.386005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.386005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.995530 (E_RNA) where: Base-Base interactions energy: -992.615 where: short stacking energy: -440.640 Base-Backbone interact. energy: 0.384 local terms energy: -387.765343 where: bonds (distance) C4'-P energy: -71.090 bonds (distance) P-C4' energy: -61.010 flat angles C4'-P-C4' energy: -83.151 flat angles P-C4'-P energy: -52.065 tors. eta vs tors. theta energy: -120.449 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1352.566370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.566370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.290115 (E_RNA) where: Base-Base interactions energy: -967.817 where: short stacking energy: -419.356 Base-Backbone interact. energy: -0.772 local terms energy: -384.700891 where: bonds (distance) C4'-P energy: -71.085 bonds (distance) P-C4' energy: -70.280 flat angles C4'-P-C4' energy: -74.355 flat angles P-C4'-P energy: -51.215 tors. eta vs tors. theta energy: -117.766 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1398.601481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.601481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.624420 (E_RNA) where: Base-Base interactions energy: -1019.854 where: short stacking energy: -414.372 Base-Backbone interact. energy: -0.227 local terms energy: -379.543615 where: bonds (distance) C4'-P energy: -62.250 bonds (distance) P-C4' energy: -63.872 flat angles C4'-P-C4' energy: -85.267 flat angles P-C4'-P energy: -52.351 tors. eta vs tors. theta energy: -115.803 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1111.633770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.633770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.046998 (E_RNA) where: Base-Base interactions energy: -804.051 where: short stacking energy: -336.096 Base-Backbone interact. energy: 1.635 local terms energy: -311.630810 where: bonds (distance) C4'-P energy: -62.493 bonds (distance) P-C4' energy: -70.326 flat angles C4'-P-C4' energy: -73.560 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -71.736 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1171.830042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.830042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.810312 (E_RNA) where: Base-Base interactions energy: -832.095 where: short stacking energy: -341.302 Base-Backbone interact. energy: -0.266 local terms energy: -341.448682 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -74.987 flat angles C4'-P-C4' energy: -88.123 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -92.850 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1617.351398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.351398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.904721 (E_RNA) where: Base-Base interactions energy: -1134.268 where: short stacking energy: -497.886 Base-Backbone interact. energy: -1.443 local terms energy: -483.193708 where: bonds (distance) C4'-P energy: -80.384 bonds (distance) P-C4' energy: -88.903 flat angles C4'-P-C4' energy: -95.993 flat angles P-C4'-P energy: -67.541 tors. eta vs tors. theta energy: -150.372 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1568.498655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.498655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.758763 (E_RNA) where: Base-Base interactions energy: -1102.693 where: short stacking energy: -488.710 Base-Backbone interact. energy: -0.208 local terms energy: -466.857630 where: bonds (distance) C4'-P energy: -76.440 bonds (distance) P-C4' energy: -74.693 flat angles C4'-P-C4' energy: -96.820 flat angles P-C4'-P energy: -70.947 tors. eta vs tors. theta energy: -147.957 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1503.375074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.375074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.416379 (E_RNA) where: Base-Base interactions energy: -1055.426 where: short stacking energy: -442.466 Base-Backbone interact. energy: -0.717 local terms energy: -448.273274 where: bonds (distance) C4'-P energy: -65.743 bonds (distance) P-C4' energy: -86.465 flat angles C4'-P-C4' energy: -89.775 flat angles P-C4'-P energy: -65.316 tors. eta vs tors. theta energy: -140.973 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1492.306533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.306533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.095471 (E_RNA) where: Base-Base interactions energy: -1054.844 where: short stacking energy: -448.229 Base-Backbone interact. energy: -0.055 local terms energy: -438.196338 where: bonds (distance) C4'-P energy: -63.968 bonds (distance) P-C4' energy: -81.353 flat angles C4'-P-C4' energy: -90.728 flat angles P-C4'-P energy: -68.899 tors. eta vs tors. theta energy: -133.249 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1406.380905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.380905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.237370 (E_RNA) where: Base-Base interactions energy: -999.783 where: short stacking energy: -410.199 Base-Backbone interact. energy: -0.394 local terms energy: -408.060157 where: bonds (distance) C4'-P energy: -75.108 bonds (distance) P-C4' energy: -77.299 flat angles C4'-P-C4' energy: -85.502 flat angles P-C4'-P energy: -59.729 tors. eta vs tors. theta energy: -110.422 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1377.808962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.808962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.502980 (E_RNA) where: Base-Base interactions energy: -981.294 where: short stacking energy: -409.193 Base-Backbone interact. energy: 0.490 local terms energy: -398.699003 where: bonds (distance) C4'-P energy: -68.032 bonds (distance) P-C4' energy: -71.245 flat angles C4'-P-C4' energy: -88.720 flat angles P-C4'-P energy: -55.009 tors. eta vs tors. theta energy: -115.693 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1314.096736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.096736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.078577 (E_RNA) where: Base-Base interactions energy: -933.911 where: short stacking energy: -387.114 Base-Backbone interact. energy: -1.495 local terms energy: -379.672641 where: bonds (distance) C4'-P energy: -68.265 bonds (distance) P-C4' energy: -68.935 flat angles C4'-P-C4' energy: -83.446 flat angles P-C4'-P energy: -50.785 tors. eta vs tors. theta energy: -108.242 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1308.044720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.044720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.660745 (E_RNA) where: Base-Base interactions energy: -928.879 where: short stacking energy: -386.225 Base-Backbone interact. energy: -0.557 local terms energy: -380.224723 where: bonds (distance) C4'-P energy: -63.246 bonds (distance) P-C4' energy: -79.329 flat angles C4'-P-C4' energy: -77.583 flat angles P-C4'-P energy: -53.667 tors. eta vs tors. theta energy: -106.400 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1203.791446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.791446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.937351 (E_RNA) where: Base-Base interactions energy: -862.493 where: short stacking energy: -368.136 Base-Backbone interact. energy: -1.123 local terms energy: -342.321533 where: bonds (distance) C4'-P energy: -60.853 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -77.912 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -99.888 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1073.669434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.669434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.611156 (E_RNA) where: Base-Base interactions energy: -762.676 where: short stacking energy: -310.165 Base-Backbone interact. energy: 0.179 local terms energy: -312.114073 where: bonds (distance) C4'-P energy: -69.249 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -74.995 flat angles P-C4'-P energy: -44.095 tors. eta vs tors. theta energy: -69.521 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1596.812407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.812407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.360483 (E_RNA) where: Base-Base interactions energy: -1133.700 where: short stacking energy: -501.488 Base-Backbone interact. energy: -0.507 local terms energy: -464.153078 where: bonds (distance) C4'-P energy: -75.773 bonds (distance) P-C4' energy: -83.620 flat angles C4'-P-C4' energy: -89.453 flat angles P-C4'-P energy: -69.056 tors. eta vs tors. theta energy: -146.252 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1592.742733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.742733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.942485 (E_RNA) where: Base-Base interactions energy: -1124.935 where: short stacking energy: -498.101 Base-Backbone interact. energy: -0.549 local terms energy: -468.458311 where: bonds (distance) C4'-P energy: -77.368 bonds (distance) P-C4' energy: -81.321 flat angles C4'-P-C4' energy: -91.875 flat angles P-C4'-P energy: -69.769 tors. eta vs tors. theta energy: -148.126 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1544.309630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.309630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.182575 (E_RNA) where: Base-Base interactions energy: -1104.748 where: short stacking energy: -485.966 Base-Backbone interact. energy: -1.081 local terms energy: -439.353210 where: bonds (distance) C4'-P energy: -76.361 bonds (distance) P-C4' energy: -71.292 flat angles C4'-P-C4' energy: -88.428 flat angles P-C4'-P energy: -61.798 tors. eta vs tors. theta energy: -141.473 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1483.875280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.875280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.413337 (E_RNA) where: Base-Base interactions energy: -1062.944 where: short stacking energy: -448.711 Base-Backbone interact. energy: 0.274 local terms energy: -421.742820 where: bonds (distance) C4'-P energy: -59.572 bonds (distance) P-C4' energy: -70.034 flat angles C4'-P-C4' energy: -89.634 flat angles P-C4'-P energy: -69.217 tors. eta vs tors. theta energy: -133.286 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1369.372765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.372765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.309474 (E_RNA) where: Base-Base interactions energy: -956.657 where: short stacking energy: -401.698 Base-Backbone interact. energy: -0.625 local terms energy: -414.027518 where: bonds (distance) C4'-P energy: -67.146 bonds (distance) P-C4' energy: -73.282 flat angles C4'-P-C4' energy: -87.583 flat angles P-C4'-P energy: -67.638 tors. eta vs tors. theta energy: -118.379 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1382.660677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.660677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.467733 (E_RNA) where: Base-Base interactions energy: -964.332 where: short stacking energy: -412.339 Base-Backbone interact. energy: -3.163 local terms energy: -415.972651 where: bonds (distance) C4'-P energy: -74.075 bonds (distance) P-C4' energy: -77.685 flat angles C4'-P-C4' energy: -88.634 flat angles P-C4'-P energy: -56.207 tors. eta vs tors. theta energy: -119.372 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1313.014111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.014111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.206685 (E_RNA) where: Base-Base interactions energy: -948.311 where: short stacking energy: -396.579 Base-Backbone interact. energy: -0.832 local terms energy: -365.063638 where: bonds (distance) C4'-P energy: -66.375 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -90.587 flat angles P-C4'-P energy: -53.787 tors. eta vs tors. theta energy: -100.269 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1288.791917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.791917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.400252 (E_RNA) where: Base-Base interactions energy: -917.951 where: short stacking energy: -380.666 Base-Backbone interact. energy: -0.293 local terms energy: -371.155792 where: bonds (distance) C4'-P energy: -59.631 bonds (distance) P-C4' energy: -65.288 flat angles C4'-P-C4' energy: -85.270 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -114.382 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1172.786246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.786246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.536075 (E_RNA) where: Base-Base interactions energy: -827.719 where: short stacking energy: -332.901 Base-Backbone interact. energy: -2.522 local terms energy: -344.294751 where: bonds (distance) C4'-P energy: -64.522 bonds (distance) P-C4' energy: -66.674 flat angles C4'-P-C4' energy: -81.573 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -89.030 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1060.420973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.420973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.895719 (E_RNA) where: Base-Base interactions energy: -741.666 where: short stacking energy: -316.043 Base-Backbone interact. energy: 5.079 local terms energy: -325.308535 where: bonds (distance) C4'-P energy: -59.488 bonds (distance) P-C4' energy: -83.985 flat angles C4'-P-C4' energy: -75.682 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -70.172 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1611.380093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.380093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.247673 (E_RNA) where: Base-Base interactions energy: -1142.265 where: short stacking energy: -509.957 Base-Backbone interact. energy: -0.337 local terms energy: -469.645560 where: bonds (distance) C4'-P energy: -81.764 bonds (distance) P-C4' energy: -74.638 flat angles C4'-P-C4' energy: -94.482 flat angles P-C4'-P energy: -69.013 tors. eta vs tors. theta energy: -149.748 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1562.849253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.849253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.015924 (E_RNA) where: Base-Base interactions energy: -1119.729 where: short stacking energy: -475.353 Base-Backbone interact. energy: -1.206 local terms energy: -443.080988 where: bonds (distance) C4'-P energy: -73.990 bonds (distance) P-C4' energy: -77.536 flat angles C4'-P-C4' energy: -86.156 flat angles P-C4'-P energy: -58.965 tors. eta vs tors. theta energy: -146.434 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1524.569514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.569514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.406248 (E_RNA) where: Base-Base interactions energy: -1090.068 where: short stacking energy: -460.125 Base-Backbone interact. energy: -0.776 local terms energy: -435.562805 where: bonds (distance) C4'-P energy: -68.111 bonds (distance) P-C4' energy: -77.713 flat angles C4'-P-C4' energy: -86.605 flat angles P-C4'-P energy: -63.738 tors. eta vs tors. theta energy: -139.396 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1490.261757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.261757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.674065 (E_RNA) where: Base-Base interactions energy: -1056.486 where: short stacking energy: -455.980 Base-Backbone interact. energy: -1.258 local terms energy: -432.929131 where: bonds (distance) C4'-P energy: -69.919 bonds (distance) P-C4' energy: -71.030 flat angles C4'-P-C4' energy: -95.513 flat angles P-C4'-P energy: -58.253 tors. eta vs tors. theta energy: -138.215 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1416.851413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.851413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.644041 (E_RNA) where: Base-Base interactions energy: -999.783 where: short stacking energy: -411.271 Base-Backbone interact. energy: -1.142 local terms energy: -416.719018 where: bonds (distance) C4'-P energy: -74.467 bonds (distance) P-C4' energy: -66.039 flat angles C4'-P-C4' energy: -90.465 flat angles P-C4'-P energy: -66.442 tors. eta vs tors. theta energy: -119.306 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1344.538002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.538002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.674126 (E_RNA) where: Base-Base interactions energy: -944.064 where: short stacking energy: -415.063 Base-Backbone interact. energy: -1.251 local terms energy: -402.358444 where: bonds (distance) C4'-P energy: -67.038 bonds (distance) P-C4' energy: -78.054 flat angles C4'-P-C4' energy: -90.539 flat angles P-C4'-P energy: -51.635 tors. eta vs tors. theta energy: -115.093 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1354.701241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.701241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.158067 (E_RNA) where: Base-Base interactions energy: -970.163 where: short stacking energy: -422.711 Base-Backbone interact. energy: -1.271 local terms energy: -384.723827 where: bonds (distance) C4'-P energy: -77.781 bonds (distance) P-C4' energy: -60.628 flat angles C4'-P-C4' energy: -78.953 flat angles P-C4'-P energy: -52.123 tors. eta vs tors. theta energy: -115.238 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1301.133699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.133699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.255055 (E_RNA) where: Base-Base interactions energy: -909.243 where: short stacking energy: -372.017 Base-Backbone interact. energy: -0.263 local terms energy: -393.748890 where: bonds (distance) C4'-P energy: -70.688 bonds (distance) P-C4' energy: -72.638 flat angles C4'-P-C4' energy: -83.828 flat angles P-C4'-P energy: -59.740 tors. eta vs tors. theta energy: -106.854 Dist. restrs. and SS energy: 2.121 (S_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: 172 Temperature: 1.300000 Total energy: -1217.004479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.004479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.741030 (E_RNA) where: Base-Base interactions energy: -872.684 where: short stacking energy: -375.855 Base-Backbone interact. energy: -1.778 local terms energy: -350.279545 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -67.134 flat angles C4'-P-C4' energy: -90.215 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -92.253 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1048.418392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.418392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.490004 (E_RNA) where: Base-Base interactions energy: -752.644 where: short stacking energy: -312.768 Base-Backbone interact. energy: -1.693 local terms energy: -295.153137 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -70.706 flat angles C4'-P-C4' energy: -70.291 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -76.663 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1608.524926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.524926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.294282 (E_RNA) where: Base-Base interactions energy: -1130.142 where: short stacking energy: -488.635 Base-Backbone interact. energy: -0.599 local terms energy: -479.553075 where: bonds (distance) C4'-P energy: -77.015 bonds (distance) P-C4' energy: -81.721 flat angles C4'-P-C4' energy: -100.965 flat angles P-C4'-P energy: -67.344 tors. eta vs tors. theta energy: -152.508 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1583.133527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.133527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.370063 (E_RNA) where: Base-Base interactions energy: -1128.190 where: short stacking energy: -497.819 Base-Backbone interact. energy: -0.324 local terms energy: -456.856225 where: bonds (distance) C4'-P energy: -73.334 bonds (distance) P-C4' energy: -82.150 flat angles C4'-P-C4' energy: -87.425 flat angles P-C4'-P energy: -66.379 tors. eta vs tors. theta energy: -147.567 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1547.356984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.356984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.170807 (E_RNA) where: Base-Base interactions energy: -1109.313 where: short stacking energy: -483.479 Base-Backbone interact. energy: -0.290 local terms energy: -439.567897 where: bonds (distance) C4'-P energy: -65.726 bonds (distance) P-C4' energy: -77.327 flat angles C4'-P-C4' energy: -90.932 flat angles P-C4'-P energy: -61.048 tors. eta vs tors. theta energy: -144.535 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1484.239625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.239625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.022963 (E_RNA) where: Base-Base interactions energy: -1043.487 where: short stacking energy: -437.889 Base-Backbone interact. energy: -1.690 local terms energy: -440.845718 where: bonds (distance) C4'-P energy: -72.493 bonds (distance) P-C4' energy: -90.362 flat angles C4'-P-C4' energy: -89.973 flat angles P-C4'-P energy: -51.117 tors. eta vs tors. theta energy: -136.901 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1445.280814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.280814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.398201 (E_RNA) where: Base-Base interactions energy: -1024.215 where: short stacking energy: -424.384 Base-Backbone interact. energy: 1.629 local terms energy: -423.812773 where: bonds (distance) C4'-P energy: -76.929 bonds (distance) P-C4' energy: -72.726 flat angles C4'-P-C4' energy: -85.293 flat angles P-C4'-P energy: -62.125 tors. eta vs tors. theta energy: -126.739 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1375.991303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.991303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.810931 (E_RNA) where: Base-Base interactions energy: -971.144 where: short stacking energy: -414.459 Base-Backbone interact. energy: 1.027 local terms energy: -407.693750 where: bonds (distance) C4'-P energy: -65.595 bonds (distance) P-C4' energy: -76.131 flat angles C4'-P-C4' energy: -91.506 flat angles P-C4'-P energy: -56.078 tors. eta vs tors. theta energy: -118.383 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1321.440681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.440681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.137618 (E_RNA) where: Base-Base interactions energy: -948.313 where: short stacking energy: -386.758 Base-Backbone interact. energy: -2.018 local terms energy: -373.806907 where: bonds (distance) C4'-P energy: -68.202 bonds (distance) P-C4' energy: -75.246 flat angles C4'-P-C4' energy: -74.252 flat angles P-C4'-P energy: -49.747 tors. eta vs tors. theta energy: -106.360 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1289.512426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.512426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.880994 (E_RNA) where: Base-Base interactions energy: -916.305 where: short stacking energy: -392.470 Base-Backbone interact. energy: -2.032 local terms energy: -373.543454 where: bonds (distance) C4'-P energy: -70.793 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -85.103 flat angles P-C4'-P energy: -49.974 tors. eta vs tors. theta energy: -110.200 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1207.329169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.329169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.194317 (E_RNA) where: Base-Base interactions energy: -859.288 where: short stacking energy: -358.536 Base-Backbone interact. energy: -0.975 local terms energy: -347.931435 where: bonds (distance) C4'-P energy: -68.998 bonds (distance) P-C4' energy: -68.995 flat angles C4'-P-C4' energy: -66.253 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -100.600 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1047.664871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.664871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.358779 (E_RNA) where: Base-Base interactions energy: -752.763 where: short stacking energy: -324.769 Base-Backbone interact. energy: -1.456 local terms energy: -294.140005 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -74.532 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -73.495 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1620.082737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.082737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.711488 (E_RNA) where: Base-Base interactions energy: -1149.317 where: short stacking energy: -517.074 Base-Backbone interact. energy: -0.299 local terms energy: -472.096131 where: bonds (distance) C4'-P energy: -76.667 bonds (distance) P-C4' energy: -70.536 flat angles C4'-P-C4' energy: -97.740 flat angles P-C4'-P energy: -74.877 tors. eta vs tors. theta energy: -152.277 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1575.831948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.831948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.768247 (E_RNA) where: Base-Base interactions energy: -1112.817 where: short stacking energy: -494.335 Base-Backbone interact. energy: -0.423 local terms energy: -463.528474 where: bonds (distance) C4'-P energy: -78.758 bonds (distance) P-C4' energy: -87.550 flat angles C4'-P-C4' energy: -97.583 flat angles P-C4'-P energy: -54.589 tors. eta vs tors. theta energy: -145.049 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1541.063885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.063885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.658833 (E_RNA) where: Base-Base interactions energy: -1090.947 where: short stacking energy: -474.880 Base-Backbone interact. energy: -4.046 local terms energy: -446.665606 where: bonds (distance) C4'-P energy: -79.621 bonds (distance) P-C4' energy: -72.110 flat angles C4'-P-C4' energy: -94.970 flat angles P-C4'-P energy: -60.843 tors. eta vs tors. theta energy: -139.122 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1503.804622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.804622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.986890 (E_RNA) where: Base-Base interactions energy: -1066.711 where: short stacking energy: -471.733 Base-Backbone interact. energy: -1.612 local terms energy: -437.663348 where: bonds (distance) C4'-P energy: -79.550 bonds (distance) P-C4' energy: -78.130 flat angles C4'-P-C4' energy: -91.221 flat angles P-C4'-P energy: -50.408 tors. eta vs tors. theta energy: -138.355 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1458.226969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.226969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.795348 (E_RNA) where: Base-Base interactions energy: -1041.856 where: short stacking energy: -430.931 Base-Backbone interact. energy: 0.153 local terms energy: -419.092106 where: bonds (distance) C4'-P energy: -65.680 bonds (distance) P-C4' energy: -83.484 flat angles C4'-P-C4' energy: -93.319 flat angles P-C4'-P energy: -50.776 tors. eta vs tors. theta energy: -125.833 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1384.030146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.030146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.156452 (E_RNA) where: Base-Base interactions energy: -1001.024 where: short stacking energy: -441.888 Base-Backbone interact. energy: -1.481 local terms energy: -382.650919 where: bonds (distance) C4'-P energy: -62.798 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -82.135 flat angles P-C4'-P energy: -51.582 tors. eta vs tors. theta energy: -128.416 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1325.899983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.899983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.959768 (E_RNA) where: Base-Base interactions energy: -921.331 where: short stacking energy: -389.337 Base-Backbone interact. energy: -1.006 local terms energy: -404.623289 where: bonds (distance) C4'-P energy: -65.075 bonds (distance) P-C4' energy: -75.315 flat angles C4'-P-C4' energy: -91.155 flat angles P-C4'-P energy: -59.855 tors. eta vs tors. theta energy: -113.223 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1287.386222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.386222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.099230 (E_RNA) where: Base-Base interactions energy: -912.715 where: short stacking energy: -389.195 Base-Backbone interact. energy: 0.497 local terms energy: -376.881046 where: bonds (distance) C4'-P energy: -67.827 bonds (distance) P-C4' energy: -63.630 flat angles C4'-P-C4' energy: -88.181 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -112.782 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1192.071773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.071773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.882237 (E_RNA) where: Base-Base interactions energy: -869.970 where: short stacking energy: -375.385 Base-Backbone interact. energy: 0.569 local terms energy: -324.481624 where: bonds (distance) C4'-P energy: -66.008 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -95.499 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1099.143035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.143035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.130624 (E_RNA) where: Base-Base interactions energy: -766.391 where: short stacking energy: -309.483 Base-Backbone interact. energy: 3.590 local terms energy: -337.329175 where: bonds (distance) C4'-P energy: -69.476 bonds (distance) P-C4' energy: -64.068 flat angles C4'-P-C4' energy: -74.345 flat angles P-C4'-P energy: -52.419 tors. eta vs tors. theta energy: -77.022 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1634.734315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.734315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.463152 (E_RNA) where: Base-Base interactions energy: -1139.395 where: short stacking energy: -511.522 Base-Backbone interact. energy: -0.365 local terms energy: -496.702962 where: bonds (distance) C4'-P energy: -87.056 bonds (distance) P-C4' energy: -84.444 flat angles C4'-P-C4' energy: -98.845 flat angles P-C4'-P energy: -75.330 tors. eta vs tors. theta energy: -151.027 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1565.002904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.002904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.309248 (E_RNA) where: Base-Base interactions energy: -1120.424 where: short stacking energy: -493.654 Base-Backbone interact. energy: -1.054 local terms energy: -444.831246 where: bonds (distance) C4'-P energy: -77.665 bonds (distance) P-C4' energy: -71.792 flat angles C4'-P-C4' energy: -92.817 flat angles P-C4'-P energy: -58.882 tors. eta vs tors. theta energy: -143.676 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1551.777490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.777490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.070776 (E_RNA) where: Base-Base interactions energy: -1086.708 where: short stacking energy: -466.545 Base-Backbone interact. energy: -1.045 local terms energy: -464.317574 where: bonds (distance) C4'-P energy: -80.435 bonds (distance) P-C4' energy: -87.326 flat angles C4'-P-C4' energy: -86.345 flat angles P-C4'-P energy: -61.893 tors. eta vs tors. theta energy: -148.319 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1465.308264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.308264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.260821 (E_RNA) where: Base-Base interactions energy: -1040.618 where: short stacking energy: -427.628 Base-Backbone interact. energy: -0.922 local terms energy: -426.720749 where: bonds (distance) C4'-P energy: -69.608 bonds (distance) P-C4' energy: -76.437 flat angles C4'-P-C4' energy: -88.184 flat angles P-C4'-P energy: -60.595 tors. eta vs tors. theta energy: -131.897 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1497.598299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.598299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.138004 (E_RNA) where: Base-Base interactions energy: -1074.624 where: short stacking energy: -469.434 Base-Backbone interact. energy: -2.108 local terms energy: -423.406223 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -72.456 flat angles C4'-P-C4' energy: -92.725 flat angles P-C4'-P energy: -59.750 tors. eta vs tors. theta energy: -142.439 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1369.828363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.828363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.215165 (E_RNA) where: Base-Base interactions energy: -969.778 where: short stacking energy: -410.901 Base-Backbone interact. energy: 0.815 local terms energy: -402.252312 where: bonds (distance) C4'-P energy: -60.885 bonds (distance) P-C4' energy: -77.834 flat angles C4'-P-C4' energy: -76.746 flat angles P-C4'-P energy: -64.333 tors. eta vs tors. theta energy: -122.453 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1343.148502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.148502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.662065 (E_RNA) where: Base-Base interactions energy: -951.526 where: short stacking energy: -394.741 Base-Backbone interact. energy: -1.781 local terms energy: -391.355822 where: bonds (distance) C4'-P energy: -69.640 bonds (distance) P-C4' energy: -66.202 flat angles C4'-P-C4' energy: -82.107 flat angles P-C4'-P energy: -49.756 tors. eta vs tors. theta energy: -123.652 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1245.236433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.236433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.914724 (E_RNA) where: Base-Base interactions energy: -879.490 where: short stacking energy: -370.373 Base-Backbone interact. energy: -1.260 local terms energy: -366.165023 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -65.708 flat angles C4'-P-C4' energy: -85.818 flat angles P-C4'-P energy: -55.531 tors. eta vs tors. theta energy: -106.675 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1335.805373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.805373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.159221 (E_RNA) where: Base-Base interactions energy: -946.728 where: short stacking energy: -414.681 Base-Backbone interact. energy: -1.044 local terms energy: -390.386984 where: bonds (distance) C4'-P energy: -70.973 bonds (distance) P-C4' energy: -72.257 flat angles C4'-P-C4' energy: -81.015 flat angles P-C4'-P energy: -51.935 tors. eta vs tors. theta energy: -114.206 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1094.046261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.046261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.040313 (E_RNA) where: Base-Base interactions energy: -766.365 where: short stacking energy: -299.125 Base-Backbone interact. energy: 2.041 local terms energy: -330.715985 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -61.889 flat angles C4'-P-C4' energy: -79.524 flat angles P-C4'-P energy: -54.777 tors. eta vs tors. theta energy: -76.967 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1618.559015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.559015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.313373 (E_RNA) where: Base-Base interactions energy: -1140.475 where: short stacking energy: -494.583 Base-Backbone interact. energy: -0.911 local terms energy: -477.926863 where: bonds (distance) C4'-P energy: -75.580 bonds (distance) P-C4' energy: -80.539 flat angles C4'-P-C4' energy: -102.980 flat angles P-C4'-P energy: -70.129 tors. eta vs tors. theta energy: -148.698 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1592.013961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.013961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.202297 (E_RNA) where: Base-Base interactions energy: -1127.274 where: short stacking energy: -502.876 Base-Backbone interact. energy: -0.457 local terms energy: -465.471739 where: bonds (distance) C4'-P energy: -76.530 bonds (distance) P-C4' energy: -82.788 flat angles C4'-P-C4' energy: -92.562 flat angles P-C4'-P energy: -64.245 tors. eta vs tors. theta energy: -149.346 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1532.748300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.748300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.500441 (E_RNA) where: Base-Base interactions energy: -1096.823 where: short stacking energy: -475.627 Base-Backbone interact. energy: -2.597 local terms energy: -434.079637 where: bonds (distance) C4'-P energy: -67.496 bonds (distance) P-C4' energy: -78.401 flat angles C4'-P-C4' energy: -87.357 flat angles P-C4'-P energy: -53.241 tors. eta vs tors. theta energy: -147.585 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1477.098598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.098598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.161929 (E_RNA) where: Base-Base interactions energy: -1065.364 where: short stacking energy: -446.941 Base-Backbone interact. energy: -0.915 local terms energy: -412.882722 where: bonds (distance) C4'-P energy: -70.745 bonds (distance) P-C4' energy: -69.140 flat angles C4'-P-C4' energy: -88.219 flat angles P-C4'-P energy: -52.330 tors. eta vs tors. theta energy: -132.449 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1414.689991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.689991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.323425 (E_RNA) where: Base-Base interactions energy: -1010.609 where: short stacking energy: -465.634 Base-Backbone interact. energy: 0.167 local terms energy: -405.881478 where: bonds (distance) C4'-P energy: -73.472 bonds (distance) P-C4' energy: -66.671 flat angles C4'-P-C4' energy: -81.734 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -135.479 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1438.265645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.265645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.207350 (E_RNA) where: Base-Base interactions energy: -1037.466 where: short stacking energy: -444.094 Base-Backbone interact. energy: -0.287 local terms energy: -402.454375 where: bonds (distance) C4'-P energy: -64.281 bonds (distance) P-C4' energy: -67.718 flat angles C4'-P-C4' energy: -88.602 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -136.718 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1282.662906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.662906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.164018 (E_RNA) where: Base-Base interactions energy: -923.470 where: short stacking energy: -383.030 Base-Backbone interact. energy: 1.039 local terms energy: -361.733052 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -68.842 flat angles C4'-P-C4' energy: -75.676 flat angles P-C4'-P energy: -52.711 tors. eta vs tors. theta energy: -110.201 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1292.104328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.104328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.845669 (E_RNA) where: Base-Base interactions energy: -917.689 where: short stacking energy: -381.924 Base-Backbone interact. energy: 1.637 local terms energy: -376.793803 where: bonds (distance) C4'-P energy: -71.693 bonds (distance) P-C4' energy: -65.229 flat angles C4'-P-C4' energy: -75.595 flat angles P-C4'-P energy: -51.255 tors. eta vs tors. theta energy: -113.022 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1259.820904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.820904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.031541 (E_RNA) where: Base-Base interactions energy: -897.952 where: short stacking energy: -385.845 Base-Backbone interact. energy: -0.767 local terms energy: -363.313117 where: bonds (distance) C4'-P energy: -59.195 bonds (distance) P-C4' energy: -67.179 flat angles C4'-P-C4' energy: -75.882 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -114.869 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1120.453179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.453179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.736374 (E_RNA) where: Base-Base interactions energy: -773.491 where: short stacking energy: -318.453 Base-Backbone interact. energy: -1.187 local terms energy: -346.057998 where: bonds (distance) C4'-P energy: -60.769 bonds (distance) P-C4' energy: -78.527 flat angles C4'-P-C4' energy: -72.617 flat angles P-C4'-P energy: -54.872 tors. eta vs tors. theta energy: -79.273 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1604.904356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.904356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.526971 (E_RNA) where: Base-Base interactions energy: -1134.964 where: short stacking energy: -497.343 Base-Backbone interact. energy: -0.832 local terms energy: -470.730809 where: bonds (distance) C4'-P energy: -70.553 bonds (distance) P-C4' energy: -86.110 flat angles C4'-P-C4' energy: -99.072 flat angles P-C4'-P energy: -66.885 tors. eta vs tors. theta energy: -148.110 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. 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: -1587.189448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.189448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.224800 (E_RNA) where: Base-Base interactions energy: -1132.786 where: short stacking energy: -484.643 Base-Backbone interact. energy: -0.814 local terms energy: -454.623951 where: bonds (distance) C4'-P energy: -76.482 bonds (distance) P-C4' energy: -73.967 flat angles C4'-P-C4' energy: -93.518 flat angles P-C4'-P energy: -59.615 tors. eta vs tors. theta energy: -151.042 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1541.992888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.992888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.780706 (E_RNA) where: Base-Base interactions energy: -1072.383 where: short stacking energy: -467.363 Base-Backbone interact. energy: -0.428 local terms energy: -469.969380 where: bonds (distance) C4'-P energy: -82.839 bonds (distance) P-C4' energy: -82.508 flat angles C4'-P-C4' energy: -96.675 flat angles P-C4'-P energy: -62.026 tors. eta vs tors. theta energy: -145.922 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1438.973398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.973398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.191733 (E_RNA) where: Base-Base interactions energy: -1029.640 where: short stacking energy: -454.686 Base-Backbone interact. energy: -0.933 local terms energy: -409.618135 where: bonds (distance) C4'-P energy: -54.713 bonds (distance) P-C4' energy: -77.463 flat angles C4'-P-C4' energy: -86.233 flat angles P-C4'-P energy: -59.220 tors. eta vs tors. theta energy: -131.989 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1489.768741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.768741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.873414 (E_RNA) where: Base-Base interactions energy: -1048.578 where: short stacking energy: -442.652 Base-Backbone interact. energy: -1.978 local terms energy: -441.316709 where: bonds (distance) C4'-P energy: -82.197 bonds (distance) P-C4' energy: -85.172 flat angles C4'-P-C4' energy: -87.894 flat angles P-C4'-P energy: -56.251 tors. eta vs tors. theta energy: -129.802 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1443.926785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.926785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.448959 (E_RNA) where: Base-Base interactions energy: -1010.385 where: short stacking energy: -450.635 Base-Backbone interact. energy: -0.094 local terms energy: -435.969924 where: bonds (distance) C4'-P energy: -65.823 bonds (distance) P-C4' energy: -83.674 flat angles C4'-P-C4' energy: -90.187 flat angles P-C4'-P energy: -63.940 tors. eta vs tors. theta energy: -132.345 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1286.674492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.674492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.802767 (E_RNA) where: Base-Base interactions energy: -925.395 where: short stacking energy: -394.867 Base-Backbone interact. energy: 0.773 local terms energy: -363.180827 where: bonds (distance) C4'-P energy: -59.093 bonds (distance) P-C4' energy: -65.165 flat angles C4'-P-C4' energy: -69.945 flat angles P-C4'-P energy: -61.478 tors. eta vs tors. theta energy: -107.501 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1313.054791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.054791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.836255 (E_RNA) where: Base-Base interactions energy: -920.995 where: short stacking energy: -391.573 Base-Backbone interact. energy: -1.814 local terms energy: -392.027643 where: bonds (distance) C4'-P energy: -69.592 bonds (distance) P-C4' energy: -62.029 flat angles C4'-P-C4' energy: -81.299 flat angles P-C4'-P energy: -57.420 tors. eta vs tors. theta energy: -121.688 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1295.698396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.698396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.388252 (E_RNA) where: Base-Base interactions energy: -926.126 where: short stacking energy: -399.173 Base-Backbone interact. energy: -1.259 local terms energy: -370.003725 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -63.566 flat angles C4'-P-C4' energy: -76.399 flat angles P-C4'-P energy: -57.637 tors. eta vs tors. theta energy: -113.923 Dist. restrs. and SS energy: 1.690 (S_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: 177 Temperature: 1.350000 Total energy: -1111.570743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.570743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.576410 (E_RNA) where: Base-Base interactions energy: -768.260 where: short stacking energy: -318.745 Base-Backbone interact. energy: -0.513 local terms energy: -343.803398 where: bonds (distance) C4'-P energy: -67.755 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -68.755 flat angles P-C4'-P energy: -50.262 tors. eta vs tors. theta energy: -97.990 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1588.215147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.215147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.730902 (E_RNA) where: Base-Base interactions energy: -1116.794 where: short stacking energy: -481.515 Base-Backbone interact. energy: -1.568 local terms energy: -470.369025 where: bonds (distance) C4'-P energy: -87.252 bonds (distance) P-C4' energy: -77.406 flat angles C4'-P-C4' energy: -91.584 flat angles P-C4'-P energy: -65.803 tors. eta vs tors. theta energy: -148.326 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1568.700426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.700426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.596798 (E_RNA) where: Base-Base interactions energy: -1117.955 where: short stacking energy: -486.687 Base-Backbone interact. energy: -0.951 local terms energy: -451.691118 where: bonds (distance) C4'-P energy: -65.035 bonds (distance) P-C4' energy: -78.177 flat angles C4'-P-C4' energy: -91.988 flat angles P-C4'-P energy: -68.027 tors. eta vs tors. theta energy: -148.464 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. 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: -1551.359745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.359745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.776748 (E_RNA) where: Base-Base interactions energy: -1097.206 where: short stacking energy: -475.750 Base-Backbone interact. energy: -0.386 local terms energy: -454.184496 where: bonds (distance) C4'-P energy: -80.690 bonds (distance) P-C4' energy: -81.326 flat angles C4'-P-C4' energy: -89.047 flat angles P-C4'-P energy: -58.368 tors. eta vs tors. theta energy: -144.754 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1443.461213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.461213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.024306 (E_RNA) where: Base-Base interactions energy: -1018.282 where: short stacking energy: -451.538 Base-Backbone interact. energy: -0.862 local terms energy: -424.880087 where: bonds (distance) C4'-P energy: -72.186 bonds (distance) P-C4' energy: -67.821 flat angles C4'-P-C4' energy: -89.479 flat angles P-C4'-P energy: -63.106 tors. eta vs tors. theta energy: -132.289 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1484.479099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.479099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.083875 (E_RNA) where: Base-Base interactions energy: -1071.587 where: short stacking energy: -450.307 Base-Backbone interact. energy: -2.237 local terms energy: -413.259473 where: bonds (distance) C4'-P energy: -63.823 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -83.051 flat angles P-C4'-P energy: -65.383 tors. eta vs tors. theta energy: -144.144 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1419.488447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.488447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.655671 (E_RNA) where: Base-Base interactions energy: -1016.094 where: short stacking energy: -436.883 Base-Backbone interact. energy: -1.167 local terms energy: -404.394256 where: bonds (distance) C4'-P energy: -68.922 bonds (distance) P-C4' energy: -71.055 flat angles C4'-P-C4' energy: -87.959 flat angles P-C4'-P energy: -49.746 tors. eta vs tors. theta energy: -126.712 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1302.105379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.105379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.973602 (E_RNA) where: Base-Base interactions energy: -948.056 where: short stacking energy: -397.604 Base-Backbone interact. energy: 1.406 local terms energy: -356.323239 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -62.050 flat angles C4'-P-C4' energy: -81.381 flat angles P-C4'-P energy: -56.820 tors. eta vs tors. theta energy: -106.606 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1253.372636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.372636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.514182 (E_RNA) where: Base-Base interactions energy: -887.511 where: short stacking energy: -375.513 Base-Backbone interact. energy: -2.149 local terms energy: -364.853359 where: bonds (distance) C4'-P energy: -63.894 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -93.461 flat angles P-C4'-P energy: -49.594 tors. eta vs tors. theta energy: -107.972 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1174.370974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.370974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.143870 (E_RNA) where: Base-Base interactions energy: -834.272 where: short stacking energy: -345.927 Base-Backbone interact. energy: -0.643 local terms energy: -340.228825 where: bonds (distance) C4'-P energy: -64.654 bonds (distance) P-C4' energy: -62.312 flat angles C4'-P-C4' energy: -75.527 flat angles P-C4'-P energy: -54.229 tors. eta vs tors. theta energy: -83.506 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1232.203273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.203273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.830284 (E_RNA) where: Base-Base interactions energy: -905.327 where: short stacking energy: -371.401 Base-Backbone interact. energy: -1.273 local terms energy: -327.229864 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -83.799 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -104.581 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1590.574965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.574965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.935849 (E_RNA) where: Base-Base interactions energy: -1119.153 where: short stacking energy: -499.416 Base-Backbone interact. energy: -1.379 local terms energy: -470.403811 where: bonds (distance) C4'-P energy: -75.977 bonds (distance) P-C4' energy: -80.765 flat angles C4'-P-C4' energy: -96.283 flat angles P-C4'-P energy: -73.690 tors. eta vs tors. theta energy: -143.689 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1573.949105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.949105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.174812 (E_RNA) where: Base-Base interactions energy: -1102.928 where: short stacking energy: -488.130 Base-Backbone interact. energy: -1.032 local terms energy: -470.214218 where: bonds (distance) C4'-P energy: -85.274 bonds (distance) P-C4' energy: -73.319 flat angles C4'-P-C4' energy: -100.395 flat angles P-C4'-P energy: -64.858 tors. eta vs tors. theta energy: -146.368 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1562.298199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.298199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.538780 (E_RNA) where: Base-Base interactions energy: -1109.643 where: short stacking energy: -490.427 Base-Backbone interact. energy: -0.260 local terms energy: -453.635812 where: bonds (distance) C4'-P energy: -73.494 bonds (distance) P-C4' energy: -81.655 flat angles C4'-P-C4' energy: -89.792 flat angles P-C4'-P energy: -58.100 tors. eta vs tors. theta energy: -150.595 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1476.672880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.672880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.940811 (E_RNA) where: Base-Base interactions energy: -1054.170 where: short stacking energy: -459.253 Base-Backbone interact. energy: -0.508 local terms energy: -423.262760 where: bonds (distance) C4'-P energy: -62.786 bonds (distance) P-C4' energy: -78.723 flat angles C4'-P-C4' energy: -93.502 flat angles P-C4'-P energy: -55.012 tors. eta vs tors. theta energy: -133.241 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1465.653870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.653870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.002730 (E_RNA) where: Base-Base interactions energy: -1027.809 where: short stacking energy: -440.037 Base-Backbone interact. energy: -1.842 local terms energy: -437.352269 where: bonds (distance) C4'-P energy: -69.270 bonds (distance) P-C4' energy: -79.471 flat angles C4'-P-C4' energy: -87.575 flat angles P-C4'-P energy: -61.034 tors. eta vs tors. theta energy: -140.002 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1427.623156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.623156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.766317 (E_RNA) where: Base-Base interactions energy: -1040.914 where: short stacking energy: -426.488 Base-Backbone interact. energy: -0.788 local terms energy: -388.064755 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -72.987 flat angles C4'-P-C4' energy: -83.157 flat angles P-C4'-P energy: -53.155 tors. eta vs tors. theta energy: -122.837 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1328.649165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.649165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.583221 (E_RNA) where: Base-Base interactions energy: -959.483 where: short stacking energy: -388.142 Base-Backbone interact. energy: -0.420 local terms energy: -369.680783 where: bonds (distance) C4'-P energy: -74.354 bonds (distance) P-C4' energy: -56.627 flat angles C4'-P-C4' energy: -72.539 flat angles P-C4'-P energy: -51.173 tors. eta vs tors. theta energy: -114.988 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1245.813848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.813848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.910061 (E_RNA) where: Base-Base interactions energy: -880.613 where: short stacking energy: -372.180 Base-Backbone interact. energy: -0.079 local terms energy: -366.218749 where: bonds (distance) C4'-P energy: -57.918 bonds (distance) P-C4' energy: -64.644 flat angles C4'-P-C4' energy: -88.560 flat angles P-C4'-P energy: -54.893 tors. eta vs tors. theta energy: -100.203 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1143.244018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.244018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.781807 (E_RNA) where: Base-Base interactions energy: -797.799 where: short stacking energy: -345.757 Base-Backbone interact. energy: -2.587 local terms energy: -343.395842 where: bonds (distance) C4'-P energy: -72.428 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -74.119 flat angles P-C4'-P energy: -54.503 tors. eta vs tors. theta energy: -89.655 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1188.610060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.610060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.985595 (E_RNA) where: Base-Base interactions energy: -851.164 where: short stacking energy: -336.776 Base-Backbone interact. energy: -1.017 local terms energy: -337.804629 where: bonds (distance) C4'-P energy: -58.152 bonds (distance) P-C4' energy: -67.752 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -47.677 tors. eta vs tors. theta energy: -98.635 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1611.690269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.690269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.250056 (E_RNA) where: Base-Base interactions energy: -1153.467 where: short stacking energy: -498.197 Base-Backbone interact. energy: 0.299 local terms energy: -459.082064 where: bonds (distance) C4'-P energy: -84.520 bonds (distance) P-C4' energy: -69.351 flat angles C4'-P-C4' energy: -94.207 flat angles P-C4'-P energy: -68.550 tors. eta vs tors. theta energy: -142.455 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1578.784985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.784985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.489896 (E_RNA) where: Base-Base interactions energy: -1127.168 where: short stacking energy: -490.673 Base-Backbone interact. energy: -0.047 local terms energy: -452.274674 where: bonds (distance) C4'-P energy: -74.128 bonds (distance) P-C4' energy: -86.610 flat angles C4'-P-C4' energy: -88.049 flat angles P-C4'-P energy: -60.297 tors. eta vs tors. theta energy: -143.191 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1590.605226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.605226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.517406 (E_RNA) where: Base-Base interactions energy: -1129.226 where: short stacking energy: -491.440 Base-Backbone interact. energy: -0.657 local terms energy: -461.635055 where: bonds (distance) C4'-P energy: -74.203 bonds (distance) P-C4' energy: -86.430 flat angles C4'-P-C4' energy: -91.004 flat angles P-C4'-P energy: -60.746 tors. eta vs tors. theta energy: -149.253 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1460.605082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.605082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.165927 (E_RNA) where: Base-Base interactions energy: -1020.782 where: short stacking energy: -459.998 Base-Backbone interact. energy: -1.360 local terms energy: -440.023759 where: bonds (distance) C4'-P energy: -73.882 bonds (distance) P-C4' energy: -72.866 flat angles C4'-P-C4' energy: -91.109 flat angles P-C4'-P energy: -60.197 tors. eta vs tors. theta energy: -141.969 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1481.762795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.762795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.386864 (E_RNA) where: Base-Base interactions energy: -1055.243 where: short stacking energy: -463.621 Base-Backbone interact. energy: 0.302 local terms energy: -428.446218 where: bonds (distance) C4'-P energy: -80.025 bonds (distance) P-C4' energy: -74.585 flat angles C4'-P-C4' energy: -78.161 flat angles P-C4'-P energy: -59.634 tors. eta vs tors. theta energy: -136.041 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1402.435504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.435504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.480196 (E_RNA) where: Base-Base interactions energy: -1000.058 where: short stacking energy: -405.972 Base-Backbone interact. energy: -0.348 local terms energy: -403.074373 where: bonds (distance) C4'-P energy: -78.199 bonds (distance) P-C4' energy: -68.530 flat angles C4'-P-C4' energy: -84.463 flat angles P-C4'-P energy: -54.371 tors. eta vs tors. theta energy: -117.512 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1324.646893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.646893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.967201 (E_RNA) where: Base-Base interactions energy: -938.694 where: short stacking energy: -396.037 Base-Backbone interact. energy: 2.475 local terms energy: -389.748962 where: bonds (distance) C4'-P energy: -68.145 bonds (distance) P-C4' energy: -75.468 flat angles C4'-P-C4' energy: -86.449 flat angles P-C4'-P energy: -46.179 tors. eta vs tors. theta energy: -113.507 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1246.312920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.312920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.893877 (E_RNA) where: Base-Base interactions energy: -894.578 where: short stacking energy: -377.862 Base-Backbone interact. energy: -1.379 local terms energy: -350.936344 where: bonds (distance) C4'-P energy: -66.650 bonds (distance) P-C4' energy: -63.588 flat angles C4'-P-C4' energy: -71.258 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -105.029 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1269.467178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.467178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.535738 (E_RNA) where: Base-Base interactions energy: -902.011 where: short stacking energy: -386.744 Base-Backbone interact. energy: -0.723 local terms energy: -368.801413 where: bonds (distance) C4'-P energy: -54.319 bonds (distance) P-C4' energy: -64.023 flat angles C4'-P-C4' energy: -78.559 flat angles P-C4'-P energy: -53.500 tors. eta vs tors. theta energy: -118.399 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1111.280897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.280897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.804475 (E_RNA) where: Base-Base interactions energy: -790.624 where: short stacking energy: -346.399 Base-Backbone interact. energy: -1.117 local terms energy: -320.062737 where: bonds (distance) C4'-P energy: -64.293 bonds (distance) P-C4' energy: -58.110 flat angles C4'-P-C4' energy: -62.344 flat angles P-C4'-P energy: -48.596 tors. eta vs tors. theta energy: -86.720 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1612.885585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.885585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.149373 (E_RNA) where: Base-Base interactions energy: -1147.672 where: short stacking energy: -496.819 Base-Backbone interact. energy: -1.433 local terms energy: -465.043659 where: bonds (distance) C4'-P energy: -72.538 bonds (distance) P-C4' energy: -81.224 flat angles C4'-P-C4' energy: -95.108 flat angles P-C4'-P energy: -73.393 tors. eta vs tors. theta energy: -142.780 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1582.021269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.021269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.466326 (E_RNA) where: Base-Base interactions energy: -1112.974 where: short stacking energy: -501.211 Base-Backbone interact. energy: 0.366 local terms energy: -470.858334 where: bonds (distance) C4'-P energy: -84.289 bonds (distance) P-C4' energy: -74.206 flat angles C4'-P-C4' energy: -95.431 flat angles P-C4'-P energy: -66.412 tors. eta vs tors. theta energy: -150.520 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1567.438508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.438508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.565080 (E_RNA) where: Base-Base interactions energy: -1116.988 where: short stacking energy: -488.543 Base-Backbone interact. energy: -1.110 local terms energy: -450.466417 where: bonds (distance) C4'-P energy: -71.496 bonds (distance) P-C4' energy: -80.906 flat angles C4'-P-C4' energy: -93.934 flat angles P-C4'-P energy: -59.133 tors. eta vs tors. theta energy: -144.997 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1447.447998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.447998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.570094 (E_RNA) where: Base-Base interactions energy: -1011.109 where: short stacking energy: -449.785 Base-Backbone interact. energy: -1.938 local terms energy: -436.523805 where: bonds (distance) C4'-P energy: -82.896 bonds (distance) P-C4' energy: -65.664 flat angles C4'-P-C4' energy: -86.171 flat angles P-C4'-P energy: -60.597 tors. eta vs tors. theta energy: -141.196 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1492.162533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.162533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.188064 (E_RNA) where: Base-Base interactions energy: -1055.611 where: short stacking energy: -460.380 Base-Backbone interact. energy: -0.344 local terms energy: -437.233006 where: bonds (distance) C4'-P energy: -79.029 bonds (distance) P-C4' energy: -76.114 flat angles C4'-P-C4' energy: -90.825 flat angles P-C4'-P energy: -54.386 tors. eta vs tors. theta energy: -136.879 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1417.199267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.199267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.934787 (E_RNA) where: Base-Base interactions energy: -1020.560 where: short stacking energy: -422.067 Base-Backbone interact. energy: -1.034 local terms energy: -397.340509 where: bonds (distance) C4'-P energy: -73.116 bonds (distance) P-C4' energy: -65.060 flat angles C4'-P-C4' energy: -78.423 flat angles P-C4'-P energy: -51.222 tors. eta vs tors. theta energy: -129.520 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1296.561576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.561576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.021152 (E_RNA) where: Base-Base interactions energy: -897.499 where: short stacking energy: -370.084 Base-Backbone interact. energy: -1.418 local terms energy: -399.104828 where: bonds (distance) C4'-P energy: -73.493 bonds (distance) P-C4' energy: -72.209 flat angles C4'-P-C4' energy: -84.436 flat angles P-C4'-P energy: -58.703 tors. eta vs tors. theta energy: -110.264 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1311.482405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.482405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.092314 (E_RNA) where: Base-Base interactions energy: -932.513 where: short stacking energy: -404.331 Base-Backbone interact. energy: -0.646 local terms energy: -379.932940 where: bonds (distance) C4'-P energy: -70.582 bonds (distance) P-C4' energy: -66.984 flat angles C4'-P-C4' energy: -85.808 flat angles P-C4'-P energy: -47.702 tors. eta vs tors. theta energy: -108.857 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1244.240919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.240919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.090998 (E_RNA) where: Base-Base interactions energy: -878.908 where: short stacking energy: -373.919 Base-Backbone interact. energy: -0.267 local terms energy: -365.915535 where: bonds (distance) C4'-P energy: -63.922 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -84.417 flat angles P-C4'-P energy: -52.267 tors. eta vs tors. theta energy: -115.532 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1116.124047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.124047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.816730 (E_RNA) where: Base-Base interactions energy: -791.479 where: short stacking energy: -334.054 Base-Backbone interact. energy: -0.540 local terms energy: -324.797741 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -60.444 flat angles C4'-P-C4' energy: -74.715 flat angles P-C4'-P energy: -50.869 tors. eta vs tors. theta energy: -88.394 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1591.922378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.922378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.781529 (E_RNA) where: Base-Base interactions energy: -1137.576 where: short stacking energy: -506.328 Base-Backbone interact. energy: -0.699 local terms energy: -455.506449 where: bonds (distance) C4'-P energy: -85.428 bonds (distance) P-C4' energy: -63.107 flat angles C4'-P-C4' energy: -92.497 flat angles P-C4'-P energy: -65.561 tors. eta vs tors. theta energy: -148.913 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1585.527524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.527524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.105418 (E_RNA) where: Base-Base interactions energy: -1120.691 where: short stacking energy: -484.589 Base-Backbone interact. energy: -0.555 local terms energy: -464.859528 where: bonds (distance) C4'-P energy: -79.218 bonds (distance) P-C4' energy: -79.044 flat angles C4'-P-C4' energy: -89.760 flat angles P-C4'-P energy: -71.802 tors. eta vs tors. theta energy: -145.036 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1535.937112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.937112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.747474 (E_RNA) where: Base-Base interactions energy: -1095.858 where: short stacking energy: -465.876 Base-Backbone interact. energy: -0.670 local terms energy: -441.219987 where: bonds (distance) C4'-P energy: -76.277 bonds (distance) P-C4' energy: -73.158 flat angles C4'-P-C4' energy: -90.603 flat angles P-C4'-P energy: -66.073 tors. eta vs tors. theta energy: -135.109 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1459.625532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.625532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.636906 (E_RNA) where: Base-Base interactions energy: -1022.137 where: short stacking energy: -468.358 Base-Backbone interact. energy: -0.863 local terms energy: -437.636931 where: bonds (distance) C4'-P energy: -70.481 bonds (distance) P-C4' energy: -76.019 flat angles C4'-P-C4' energy: -90.511 flat angles P-C4'-P energy: -68.641 tors. eta vs tors. theta energy: -131.984 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1424.581883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.581883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.063585 (E_RNA) where: Base-Base interactions energy: -1009.923 where: short stacking energy: -438.360 Base-Backbone interact. energy: -1.527 local terms energy: -413.614027 where: bonds (distance) C4'-P energy: -64.752 bonds (distance) P-C4' energy: -77.349 flat angles C4'-P-C4' energy: -89.025 flat angles P-C4'-P energy: -57.176 tors. eta vs tors. theta energy: -125.312 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1468.788960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.788960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.752160 (E_RNA) where: Base-Base interactions energy: -1049.661 where: short stacking energy: -445.960 Base-Backbone interact. energy: -1.562 local terms energy: -419.528918 where: bonds (distance) C4'-P energy: -68.290 bonds (distance) P-C4' energy: -69.019 flat angles C4'-P-C4' energy: -81.326 flat angles P-C4'-P energy: -70.638 tors. eta vs tors. theta energy: -130.256 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1359.442571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.442571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.017693 (E_RNA) where: Base-Base interactions energy: -960.779 where: short stacking energy: -425.816 Base-Backbone interact. energy: -0.869 local terms energy: -398.370285 where: bonds (distance) C4'-P energy: -73.492 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -84.169 flat angles P-C4'-P energy: -58.050 tors. eta vs tors. theta energy: -126.517 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1285.290159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.290159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.613155 (E_RNA) where: Base-Base interactions energy: -902.259 where: short stacking energy: -379.789 Base-Backbone interact. energy: -0.209 local terms energy: -385.144832 where: bonds (distance) C4'-P energy: -78.585 bonds (distance) P-C4' energy: -63.145 flat angles C4'-P-C4' energy: -73.536 flat angles P-C4'-P energy: -53.133 tors. eta vs tors. theta energy: -116.745 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1189.115736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.115736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.080560 (E_RNA) where: Base-Base interactions energy: -812.963 where: short stacking energy: -338.812 Base-Backbone interact. energy: -2.143 local terms energy: -374.974716 where: bonds (distance) C4'-P energy: -69.192 bonds (distance) P-C4' energy: -76.866 flat angles C4'-P-C4' energy: -76.918 flat angles P-C4'-P energy: -57.101 tors. eta vs tors. theta energy: -94.897 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1126.966781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.966781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.866228 (E_RNA) where: Base-Base interactions energy: -810.020 where: short stacking energy: -336.148 Base-Backbone interact. energy: -0.853 local terms energy: -317.992948 where: bonds (distance) C4'-P energy: -66.866 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -70.865 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -89.574 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1615.334429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.334429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.417966 (E_RNA) where: Base-Base interactions energy: -1134.117 where: short stacking energy: -500.037 Base-Backbone interact. energy: -2.605 local terms energy: -480.695865 where: bonds (distance) C4'-P energy: -84.809 bonds (distance) P-C4' energy: -86.430 flat angles C4'-P-C4' energy: -98.945 flat angles P-C4'-P energy: -63.040 tors. eta vs tors. theta energy: -147.472 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1585.918307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.918307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.981423 (E_RNA) where: Base-Base interactions energy: -1133.463 where: short stacking energy: -487.487 Base-Backbone interact. energy: 1.968 local terms energy: -456.486825 where: bonds (distance) C4'-P energy: -75.682 bonds (distance) P-C4' energy: -76.836 flat angles C4'-P-C4' energy: -91.410 flat angles P-C4'-P energy: -64.968 tors. eta vs tors. theta energy: -147.590 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1536.012516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.012516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.568565 (E_RNA) where: Base-Base interactions energy: -1066.713 where: short stacking energy: -466.483 Base-Backbone interact. energy: -1.013 local terms energy: -468.842245 where: bonds (distance) C4'-P energy: -81.875 bonds (distance) P-C4' energy: -85.037 flat angles C4'-P-C4' energy: -95.066 flat angles P-C4'-P energy: -60.814 tors. eta vs tors. theta energy: -146.051 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1457.924626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.924626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.163266 (E_RNA) where: Base-Base interactions energy: -1037.735 where: short stacking energy: -471.836 Base-Backbone interact. energy: -0.468 local terms energy: -420.960910 where: bonds (distance) C4'-P energy: -81.811 bonds (distance) P-C4' energy: -68.497 flat angles C4'-P-C4' energy: -86.996 flat angles P-C4'-P energy: -49.378 tors. eta vs tors. theta energy: -134.279 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1447.386314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.386314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.452410 (E_RNA) where: Base-Base interactions energy: -1035.994 where: short stacking energy: -436.434 Base-Backbone interact. energy: -2.398 local terms energy: -410.060023 where: bonds (distance) C4'-P energy: -69.339 bonds (distance) P-C4' energy: -70.741 flat angles C4'-P-C4' energy: -90.278 flat angles P-C4'-P energy: -54.062 tors. eta vs tors. theta energy: -125.640 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1463.429854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.429854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.167788 (E_RNA) where: Base-Base interactions energy: -1042.558 where: short stacking energy: -455.080 Base-Backbone interact. energy: -0.069 local terms energy: -423.540714 where: bonds (distance) C4'-P energy: -71.456 bonds (distance) P-C4' energy: -70.229 flat angles C4'-P-C4' energy: -83.357 flat angles P-C4'-P energy: -59.260 tors. eta vs tors. theta energy: -139.239 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1377.303263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.303263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.548551 (E_RNA) where: Base-Base interactions energy: -955.224 where: short stacking energy: -400.703 Base-Backbone interact. energy: -1.398 local terms energy: -421.926729 where: bonds (distance) C4'-P energy: -76.139 bonds (distance) P-C4' energy: -78.640 flat angles C4'-P-C4' energy: -89.276 flat angles P-C4'-P energy: -49.429 tors. eta vs tors. theta energy: -128.442 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1292.884888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.884888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.670710 (E_RNA) where: Base-Base interactions energy: -901.324 where: short stacking energy: -381.322 Base-Backbone interact. energy: -0.367 local terms energy: -392.979222 where: bonds (distance) C4'-P energy: -70.879 bonds (distance) P-C4' energy: -68.840 flat angles C4'-P-C4' energy: -88.313 flat angles P-C4'-P energy: -57.535 tors. eta vs tors. theta energy: -107.413 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1179.541431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.541431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.098359 (E_RNA) where: Base-Base interactions energy: -848.698 where: short stacking energy: -357.538 Base-Backbone interact. energy: -1.317 local terms energy: -331.083031 where: bonds (distance) C4'-P energy: -67.133 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -59.595 flat angles P-C4'-P energy: -58.313 tors. eta vs tors. theta energy: -93.952 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1137.345223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.345223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.381902 (E_RNA) where: Base-Base interactions energy: -807.324 where: short stacking energy: -344.037 Base-Backbone interact. energy: -1.347 local terms energy: -329.711235 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -71.725 flat angles P-C4'-P energy: -47.081 tors. eta vs tors. theta energy: -92.347 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1612.607692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.607692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.092390 (E_RNA) where: Base-Base interactions energy: -1141.310 where: short stacking energy: -511.024 Base-Backbone interact. energy: 2.883 local terms energy: -475.665135 where: bonds (distance) C4'-P energy: -78.033 bonds (distance) P-C4' energy: -85.335 flat angles C4'-P-C4' energy: -95.191 flat angles P-C4'-P energy: -66.045 tors. eta vs tors. theta energy: -151.061 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1585.330273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.330273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.205836 (E_RNA) where: Base-Base interactions energy: -1130.079 where: short stacking energy: -501.774 Base-Backbone interact. energy: 0.494 local terms energy: -457.620224 where: bonds (distance) C4'-P energy: -69.274 bonds (distance) P-C4' energy: -77.051 flat angles C4'-P-C4' energy: -96.739 flat angles P-C4'-P energy: -70.291 tors. eta vs tors. theta energy: -144.266 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1538.399068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.399068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.035504 (E_RNA) where: Base-Base interactions energy: -1090.202 where: short stacking energy: -478.170 Base-Backbone interact. energy: -0.353 local terms energy: -449.480706 where: bonds (distance) C4'-P energy: -80.051 bonds (distance) P-C4' energy: -71.722 flat angles C4'-P-C4' energy: -92.704 flat angles P-C4'-P energy: -56.809 tors. eta vs tors. theta energy: -148.195 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1495.747576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.747576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.159821 (E_RNA) where: Base-Base interactions energy: -1060.927 where: short stacking energy: -471.729 Base-Backbone interact. energy: -0.550 local terms energy: -436.682567 where: bonds (distance) C4'-P energy: -74.116 bonds (distance) P-C4' energy: -67.047 flat angles C4'-P-C4' energy: -94.552 flat angles P-C4'-P energy: -61.506 tors. eta vs tors. theta energy: -139.461 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1439.305693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.305693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.148975 (E_RNA) where: Base-Base interactions energy: -1031.936 where: short stacking energy: -423.566 Base-Backbone interact. energy: -0.333 local terms energy: -407.880038 where: bonds (distance) C4'-P energy: -65.547 bonds (distance) P-C4' energy: -68.587 flat angles C4'-P-C4' energy: -90.900 flat angles P-C4'-P energy: -62.042 tors. eta vs tors. theta energy: -120.803 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1424.624698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.624698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.394507 (E_RNA) where: Base-Base interactions energy: -1012.404 where: short stacking energy: -434.638 Base-Backbone interact. energy: 0.705 local terms energy: -414.695856 where: bonds (distance) C4'-P energy: -64.195 bonds (distance) P-C4' energy: -71.462 flat angles C4'-P-C4' energy: -86.959 flat angles P-C4'-P energy: -56.771 tors. eta vs tors. theta energy: -135.309 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1375.221825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.221825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.772506 (E_RNA) where: Base-Base interactions energy: -987.750 where: short stacking energy: -421.386 Base-Backbone interact. energy: 1.855 local terms energy: -390.877597 where: bonds (distance) C4'-P energy: -59.404 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -82.118 flat angles P-C4'-P energy: -58.004 tors. eta vs tors. theta energy: -134.451 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1267.426865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.426865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.151459 (E_RNA) where: Base-Base interactions energy: -917.193 where: short stacking energy: -381.216 Base-Backbone interact. energy: -0.686 local terms energy: -352.272208 where: bonds (distance) C4'-P energy: -71.778 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -80.053 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -102.174 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1223.772971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.772971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.065242 (E_RNA) where: Base-Base interactions energy: -857.429 where: short stacking energy: -362.964 Base-Backbone interact. energy: -1.252 local terms energy: -366.384518 where: bonds (distance) C4'-P energy: -66.111 bonds (distance) P-C4' energy: -74.552 flat angles C4'-P-C4' energy: -72.992 flat angles P-C4'-P energy: -52.314 tors. eta vs tors. theta energy: -100.415 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1103.298984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.298984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.680186 (E_RNA) where: Base-Base interactions energy: -786.548 where: short stacking energy: -325.483 Base-Backbone interact. energy: -0.854 local terms energy: -318.277570 where: bonds (distance) C4'-P energy: -62.301 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -70.179 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -85.538 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1627.098134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.098134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.500773 (E_RNA) where: Base-Base interactions energy: -1157.096 where: short stacking energy: -518.320 Base-Backbone interact. energy: -0.957 local terms energy: -470.448162 where: bonds (distance) C4'-P energy: -80.339 bonds (distance) P-C4' energy: -79.475 flat angles C4'-P-C4' energy: -99.859 flat angles P-C4'-P energy: -59.115 tors. eta vs tors. theta energy: -151.661 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1582.573985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.573985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.601394 (E_RNA) where: Base-Base interactions energy: -1113.861 where: short stacking energy: -496.384 Base-Backbone interact. energy: -0.600 local terms energy: -470.139721 where: bonds (distance) C4'-P energy: -86.316 bonds (distance) P-C4' energy: -75.737 flat angles C4'-P-C4' energy: -91.866 flat angles P-C4'-P energy: -66.433 tors. eta vs tors. theta energy: -149.788 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1537.356911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.356911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.273110 (E_RNA) where: Base-Base interactions energy: -1102.792 where: short stacking energy: -483.412 Base-Backbone interact. energy: -1.026 local terms energy: -434.455198 where: bonds (distance) C4'-P energy: -67.348 bonds (distance) P-C4' energy: -70.063 flat angles C4'-P-C4' energy: -89.725 flat angles P-C4'-P energy: -64.520 tors. eta vs tors. theta energy: -142.799 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1500.066222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.066222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.614472 (E_RNA) where: Base-Base interactions energy: -1083.164 where: short stacking energy: -448.477 Base-Backbone interact. energy: 0.087 local terms energy: -417.537674 where: bonds (distance) C4'-P energy: -65.812 bonds (distance) P-C4' energy: -68.998 flat angles C4'-P-C4' energy: -94.967 flat angles P-C4'-P energy: -63.251 tors. eta vs tors. theta energy: -124.510 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1466.629931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.629931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.423172 (E_RNA) where: Base-Base interactions energy: -1051.437 where: short stacking energy: -442.860 Base-Backbone interact. energy: -0.341 local terms energy: -416.645322 where: bonds (distance) C4'-P energy: -67.428 bonds (distance) P-C4' energy: -72.832 flat angles C4'-P-C4' energy: -87.938 flat angles P-C4'-P energy: -60.592 tors. eta vs tors. theta energy: -127.855 Dist. restrs. and SS energy: 1.793 (S_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: 185 Temperature: 1.150000 Total energy: -1440.219092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.219092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.019798 (E_RNA) where: Base-Base interactions energy: -1049.150 where: short stacking energy: -446.598 Base-Backbone interact. energy: -1.399 local terms energy: -391.470748 where: bonds (distance) C4'-P energy: -71.870 bonds (distance) P-C4' energy: -68.837 flat angles C4'-P-C4' energy: -76.192 flat angles P-C4'-P energy: -49.494 tors. eta vs tors. theta energy: -125.078 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1351.752540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.752540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.523235 (E_RNA) where: Base-Base interactions energy: -956.848 where: short stacking energy: -421.244 Base-Backbone interact. energy: -0.267 local terms energy: -397.407949 where: bonds (distance) C4'-P energy: -71.466 bonds (distance) P-C4' energy: -66.014 flat angles C4'-P-C4' energy: -84.626 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -123.311 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1272.226735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.226735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.926857 (E_RNA) where: Base-Base interactions energy: -905.280 where: short stacking energy: -385.190 Base-Backbone interact. energy: -1.476 local terms energy: -369.170557 where: bonds (distance) C4'-P energy: -67.821 bonds (distance) P-C4' energy: -64.821 flat angles C4'-P-C4' energy: -76.146 flat angles P-C4'-P energy: -55.945 tors. eta vs tors. theta energy: -104.438 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1221.742529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.742529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.797971 (E_RNA) where: Base-Base interactions energy: -851.690 where: short stacking energy: -344.420 Base-Backbone interact. energy: 0.778 local terms energy: -371.886130 where: bonds (distance) C4'-P energy: -68.687 bonds (distance) P-C4' energy: -77.662 flat angles C4'-P-C4' energy: -78.972 flat angles P-C4'-P energy: -52.048 tors. eta vs tors. theta energy: -94.518 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1107.971218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.971218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.989587 (E_RNA) where: Base-Base interactions energy: -792.763 where: short stacking energy: -327.184 Base-Backbone interact. energy: -1.178 local terms energy: -315.048504 where: bonds (distance) C4'-P energy: -57.713 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -68.163 flat angles P-C4'-P energy: -49.213 tors. eta vs tors. theta energy: -85.604 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1594.385521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.385521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.474658 (E_RNA) where: Base-Base interactions energy: -1129.806 where: short stacking energy: -494.220 Base-Backbone interact. energy: 0.970 local terms energy: -466.638624 where: bonds (distance) C4'-P energy: -83.438 bonds (distance) P-C4' energy: -75.824 flat angles C4'-P-C4' energy: -96.780 flat angles P-C4'-P energy: -59.269 tors. eta vs tors. theta energy: -151.328 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1551.240944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.240944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.226470 (E_RNA) where: Base-Base interactions energy: -1072.938 where: short stacking energy: -469.718 Base-Backbone interact. energy: -0.695 local terms energy: -479.593805 where: bonds (distance) C4'-P energy: -79.972 bonds (distance) P-C4' energy: -83.485 flat angles C4'-P-C4' energy: -97.859 flat angles P-C4'-P energy: -72.492 tors. eta vs tors. theta energy: -145.786 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1532.518666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.518666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.390064 (E_RNA) where: Base-Base interactions energy: -1080.350 where: short stacking energy: -478.133 Base-Backbone interact. energy: -0.979 local terms energy: -453.060376 where: bonds (distance) C4'-P energy: -82.138 bonds (distance) P-C4' energy: -69.741 flat angles C4'-P-C4' energy: -93.939 flat angles P-C4'-P energy: -66.437 tors. eta vs tors. theta energy: -140.805 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1502.105563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.105563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.987841 (E_RNA) where: Base-Base interactions energy: -1069.155 where: short stacking energy: -460.509 Base-Backbone interact. energy: -2.523 local terms energy: -431.310348 where: bonds (distance) C4'-P energy: -74.084 bonds (distance) P-C4' energy: -67.231 flat angles C4'-P-C4' energy: -95.313 flat angles P-C4'-P energy: -53.555 tors. eta vs tors. theta energy: -141.127 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1430.370682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.370682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.726544 (E_RNA) where: Base-Base interactions energy: -1011.490 where: short stacking energy: -439.220 Base-Backbone interact. energy: -3.042 local terms energy: -418.194320 where: bonds (distance) C4'-P energy: -72.036 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -93.811 flat angles P-C4'-P energy: -57.322 tors. eta vs tors. theta energy: -131.416 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1411.904306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.904306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.195565 (E_RNA) where: Base-Base interactions energy: -1004.891 where: short stacking energy: -425.613 Base-Backbone interact. energy: -1.115 local terms energy: -407.189874 where: bonds (distance) C4'-P energy: -75.002 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -88.385 flat angles P-C4'-P energy: -54.075 tors. eta vs tors. theta energy: -127.862 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1377.526792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.526792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.995619 (E_RNA) where: Base-Base interactions energy: -967.658 where: short stacking energy: -407.585 Base-Backbone interact. energy: -1.045 local terms energy: -410.292542 where: bonds (distance) C4'-P energy: -61.497 bonds (distance) P-C4' energy: -66.796 flat angles C4'-P-C4' energy: -90.858 flat angles P-C4'-P energy: -65.317 tors. eta vs tors. theta energy: -125.824 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1320.054850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.054850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.846408 (E_RNA) where: Base-Base interactions energy: -937.745 where: short stacking energy: -412.549 Base-Backbone interact. energy: -0.981 local terms energy: -383.120546 where: bonds (distance) C4'-P energy: -56.980 bonds (distance) P-C4' energy: -68.962 flat angles C4'-P-C4' energy: -79.024 flat angles P-C4'-P energy: -57.855 tors. eta vs tors. theta energy: -120.300 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1176.875824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.875824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.216839 (E_RNA) where: Base-Base interactions energy: -824.510 where: short stacking energy: -325.697 Base-Backbone interact. energy: -0.659 local terms energy: -353.048182 where: bonds (distance) C4'-P energy: -61.644 bonds (distance) P-C4' energy: -64.584 flat angles C4'-P-C4' energy: -83.625 flat angles P-C4'-P energy: -52.109 tors. eta vs tors. theta energy: -91.086 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1091.127936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.127936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.719045 (E_RNA) where: Base-Base interactions energy: -769.836 where: short stacking energy: -338.744 Base-Backbone interact. energy: 1.096 local terms energy: -322.979629 where: bonds (distance) C4'-P energy: -69.687 bonds (distance) P-C4' energy: -60.206 flat angles C4'-P-C4' energy: -72.234 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -78.101 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1602.644234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.644234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.489926 (E_RNA) where: Base-Base interactions energy: -1129.498 where: short stacking energy: -500.730 Base-Backbone interact. energy: -1.715 local terms energy: -473.277615 where: bonds (distance) C4'-P energy: -78.251 bonds (distance) P-C4' energy: -84.248 flat angles C4'-P-C4' energy: -99.800 flat angles P-C4'-P energy: -64.500 tors. eta vs tors. theta energy: -146.479 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1572.483384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.483384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.062928 (E_RNA) where: Base-Base interactions energy: -1118.652 where: short stacking energy: -502.375 Base-Backbone interact. energy: 0.432 local terms energy: -455.843416 where: bonds (distance) C4'-P energy: -80.781 bonds (distance) P-C4' energy: -70.086 flat angles C4'-P-C4' energy: -92.124 flat angles P-C4'-P energy: -70.005 tors. eta vs tors. theta energy: -142.848 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1536.287573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.287573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.006828 (E_RNA) where: Base-Base interactions energy: -1116.609 where: short stacking energy: -465.897 Base-Backbone interact. energy: -1.742 local terms energy: -419.656067 where: bonds (distance) C4'-P energy: -69.850 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -91.893 flat angles P-C4'-P energy: -64.427 tors. eta vs tors. theta energy: -136.423 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1510.021340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.021340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.000116 (E_RNA) where: Base-Base interactions energy: -1076.359 where: short stacking energy: -460.219 Base-Backbone interact. energy: -1.746 local terms energy: -432.895215 where: bonds (distance) C4'-P energy: -64.367 bonds (distance) P-C4' energy: -70.712 flat angles C4'-P-C4' energy: -93.941 flat angles P-C4'-P energy: -63.332 tors. eta vs tors. theta energy: -140.542 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1422.778839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.778839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.155521 (E_RNA) where: Base-Base interactions energy: -1004.323 where: short stacking energy: -426.901 Base-Backbone interact. energy: -0.539 local terms energy: -419.294076 where: bonds (distance) C4'-P energy: -61.746 bonds (distance) P-C4' energy: -75.507 flat angles C4'-P-C4' energy: -88.047 flat angles P-C4'-P energy: -58.936 tors. eta vs tors. theta energy: -135.058 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1438.744123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.744123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.839664 (E_RNA) where: Base-Base interactions energy: -1027.675 where: short stacking energy: -439.860 Base-Backbone interact. energy: -0.070 local terms energy: -413.094698 where: bonds (distance) C4'-P energy: -61.505 bonds (distance) P-C4' energy: -74.903 flat angles C4'-P-C4' energy: -84.313 flat angles P-C4'-P energy: -62.075 tors. eta vs tors. theta energy: -130.298 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1390.380928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.380928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.595968 (E_RNA) where: Base-Base interactions energy: -997.470 where: short stacking energy: -441.609 Base-Backbone interact. energy: -1.866 local terms energy: -392.260011 where: bonds (distance) C4'-P energy: -74.331 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -81.023 flat angles P-C4'-P energy: -51.828 tors. eta vs tors. theta energy: -131.951 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1300.266917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.266917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.207195 (E_RNA) where: Base-Base interactions energy: -939.325 where: short stacking energy: -405.691 Base-Backbone interact. energy: -0.398 local terms energy: -363.484079 where: bonds (distance) C4'-P energy: -66.393 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -75.289 flat angles P-C4'-P energy: -49.456 tors. eta vs tors. theta energy: -116.993 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1203.703455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.703455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.594348 (E_RNA) where: Base-Base interactions energy: -854.701 where: short stacking energy: -353.605 Base-Backbone interact. energy: 0.088 local terms energy: -349.981508 where: bonds (distance) C4'-P energy: -68.486 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -85.012 flat angles P-C4'-P energy: -49.722 tors. eta vs tors. theta energy: -92.097 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1086.621482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.621482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.451062 (E_RNA) where: Base-Base interactions energy: -762.237 where: short stacking energy: -319.428 Base-Backbone interact. energy: -0.985 local terms energy: -324.229283 where: bonds (distance) C4'-P energy: -61.848 bonds (distance) P-C4' energy: -61.888 flat angles C4'-P-C4' energy: -71.731 flat angles P-C4'-P energy: -47.788 tors. eta vs tors. theta energy: -80.974 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1595.709309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.709309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.580635 (E_RNA) where: Base-Base interactions energy: -1137.031 where: short stacking energy: -499.640 Base-Backbone interact. energy: -0.360 local terms energy: -459.189400 where: bonds (distance) C4'-P energy: -75.611 bonds (distance) P-C4' energy: -84.426 flat angles C4'-P-C4' energy: -92.595 flat angles P-C4'-P energy: -59.776 tors. eta vs tors. theta energy: -146.782 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1580.418193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.418193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.672955 (E_RNA) where: Base-Base interactions energy: -1122.456 where: short stacking energy: -490.710 Base-Backbone interact. energy: -0.496 local terms energy: -457.720735 where: bonds (distance) C4'-P energy: -77.296 bonds (distance) P-C4' energy: -78.137 flat angles C4'-P-C4' energy: -93.007 flat angles P-C4'-P energy: -66.461 tors. eta vs tors. theta energy: -142.820 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1538.617370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.617370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.109070 (E_RNA) where: Base-Base interactions energy: -1105.023 where: short stacking energy: -464.399 Base-Backbone interact. energy: 1.358 local terms energy: -435.443564 where: bonds (distance) C4'-P energy: -73.860 bonds (distance) P-C4' energy: -76.573 flat angles C4'-P-C4' energy: -78.571 flat angles P-C4'-P energy: -67.933 tors. eta vs tors. theta energy: -138.508 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1498.969157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.969157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.436822 (E_RNA) where: Base-Base interactions energy: -1059.302 where: short stacking energy: -463.445 Base-Backbone interact. energy: -0.893 local terms energy: -440.242220 where: bonds (distance) C4'-P energy: -67.414 bonds (distance) P-C4' energy: -76.593 flat angles C4'-P-C4' energy: -92.966 flat angles P-C4'-P energy: -65.470 tors. eta vs tors. theta energy: -137.798 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1453.753405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.753405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.822837 (E_RNA) where: Base-Base interactions energy: -1033.270 where: short stacking energy: -466.728 Base-Backbone interact. energy: -0.276 local terms energy: -422.276886 where: bonds (distance) C4'-P energy: -69.882 bonds (distance) P-C4' energy: -73.203 flat angles C4'-P-C4' energy: -85.243 flat angles P-C4'-P energy: -61.923 tors. eta vs tors. theta energy: -132.026 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1362.963481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.963481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.525625 (E_RNA) where: Base-Base interactions energy: -971.890 where: short stacking energy: -418.272 Base-Backbone interact. energy: -0.509 local terms energy: -391.127378 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -65.973 flat angles C4'-P-C4' energy: -87.566 flat angles P-C4'-P energy: -59.375 tors. eta vs tors. theta energy: -122.586 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1343.359216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.359216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.064212 (E_RNA) where: Base-Base interactions energy: -943.917 where: short stacking energy: -413.782 Base-Backbone interact. energy: -1.561 local terms energy: -399.586858 where: bonds (distance) C4'-P energy: -72.167 bonds (distance) P-C4' energy: -69.378 flat angles C4'-P-C4' energy: -81.897 flat angles P-C4'-P energy: -51.247 tors. eta vs tors. theta energy: -124.897 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1264.489195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.489195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.242269 (E_RNA) where: Base-Base interactions energy: -909.754 where: short stacking energy: -390.288 Base-Backbone interact. energy: 0.464 local terms energy: -356.952595 where: bonds (distance) C4'-P energy: -62.914 bonds (distance) P-C4' energy: -61.657 flat angles C4'-P-C4' energy: -77.898 flat angles P-C4'-P energy: -53.099 tors. eta vs tors. theta energy: -101.385 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1213.167986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.167986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.530745 (E_RNA) where: Base-Base interactions energy: -859.013 where: short stacking energy: -359.499 Base-Backbone interact. energy: -1.456 local terms energy: -354.061708 where: bonds (distance) C4'-P energy: -58.662 bonds (distance) P-C4' energy: -66.404 flat angles C4'-P-C4' energy: -75.907 flat angles P-C4'-P energy: -56.217 tors. eta vs tors. theta energy: -96.871 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1103.442323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.442323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.079599 (E_RNA) where: Base-Base interactions energy: -750.657 where: short stacking energy: -311.721 Base-Backbone interact. energy: -1.046 local terms energy: -352.375686 where: bonds (distance) C4'-P energy: -65.913 bonds (distance) P-C4' energy: -70.607 flat angles C4'-P-C4' energy: -84.907 flat angles P-C4'-P energy: -52.659 tors. eta vs tors. theta energy: -78.291 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1589.760286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.760286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.643349 (E_RNA) where: Base-Base interactions energy: -1121.196 where: short stacking energy: -488.740 Base-Backbone interact. energy: -0.083 local terms energy: -470.364201 where: bonds (distance) C4'-P energy: -76.642 bonds (distance) P-C4' energy: -86.516 flat angles C4'-P-C4' energy: -93.265 flat angles P-C4'-P energy: -70.145 tors. eta vs tors. theta energy: -143.797 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1587.362454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.362454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.645872 (E_RNA) where: Base-Base interactions energy: -1138.652 where: short stacking energy: -504.016 Base-Backbone interact. energy: -0.519 local terms energy: -448.474332 where: bonds (distance) C4'-P energy: -76.735 bonds (distance) P-C4' energy: -72.566 flat angles C4'-P-C4' energy: -93.818 flat angles P-C4'-P energy: -57.935 tors. eta vs tors. theta energy: -147.421 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1538.254730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.254730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.374438 (E_RNA) where: Base-Base interactions energy: -1120.224 where: short stacking energy: -459.395 Base-Backbone interact. energy: -1.175 local terms energy: -418.975031 where: bonds (distance) C4'-P energy: -71.869 bonds (distance) P-C4' energy: -65.340 flat angles C4'-P-C4' energy: -88.285 flat angles P-C4'-P energy: -59.776 tors. eta vs tors. theta energy: -133.704 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1492.342892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.342892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.019932 (E_RNA) where: Base-Base interactions energy: -1057.595 where: short stacking energy: -454.723 Base-Backbone interact. energy: -0.795 local terms energy: -435.630308 where: bonds (distance) C4'-P energy: -67.965 bonds (distance) P-C4' energy: -77.932 flat angles C4'-P-C4' energy: -97.302 flat angles P-C4'-P energy: -56.035 tors. eta vs tors. theta energy: -136.396 Dist. restrs. and SS energy: 1.677 (S_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: 189 Temperature: 1.100000 Total energy: -1489.063217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.063217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.787696 (E_RNA) where: Base-Base interactions energy: -1060.762 where: short stacking energy: -455.196 Base-Backbone interact. energy: -1.024 local terms energy: -428.001460 where: bonds (distance) C4'-P energy: -70.945 bonds (distance) P-C4' energy: -77.318 flat angles C4'-P-C4' energy: -90.968 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -138.863 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1411.000598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.000598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.181662 (E_RNA) where: Base-Base interactions energy: -1005.145 where: short stacking energy: -425.591 Base-Backbone interact. energy: -1.277 local terms energy: -405.758729 where: bonds (distance) C4'-P energy: -66.983 bonds (distance) P-C4' energy: -69.117 flat angles C4'-P-C4' energy: -79.995 flat angles P-C4'-P energy: -57.387 tors. eta vs tors. theta energy: -132.276 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1367.964781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.964781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.362569 (E_RNA) where: Base-Base interactions energy: -974.942 where: short stacking energy: -438.981 Base-Backbone interact. energy: -0.909 local terms energy: -394.511833 where: bonds (distance) C4'-P energy: -79.840 bonds (distance) P-C4' energy: -60.381 flat angles C4'-P-C4' energy: -85.457 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -121.529 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1314.353476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.353476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.142622 (E_RNA) where: Base-Base interactions energy: -952.917 where: short stacking energy: -403.300 Base-Backbone interact. energy: -1.752 local terms energy: -360.474347 where: bonds (distance) C4'-P energy: -57.831 bonds (distance) P-C4' energy: -63.332 flat angles C4'-P-C4' energy: -73.970 flat angles P-C4'-P energy: -40.941 tors. eta vs tors. theta energy: -124.401 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1210.541305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.541305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.173189 (E_RNA) where: Base-Base interactions energy: -865.299 where: short stacking energy: -358.654 Base-Backbone interact. energy: 0.602 local terms energy: -348.475932 where: bonds (distance) C4'-P energy: -53.536 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -81.226 flat angles P-C4'-P energy: -46.753 tors. eta vs tors. theta energy: -107.179 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1066.017130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.017130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.130728 (E_RNA) where: Base-Base interactions energy: -784.535 where: short stacking energy: -312.461 Base-Backbone interact. energy: 4.998 local terms energy: -287.593535 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -63.555 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -72.612 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1604.306857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.306857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.438343 (E_RNA) where: Base-Base interactions energy: -1127.668 where: short stacking energy: -501.740 Base-Backbone interact. energy: -1.315 local terms energy: -476.455321 where: bonds (distance) C4'-P energy: -87.072 bonds (distance) P-C4' energy: -83.354 flat angles C4'-P-C4' energy: -97.329 flat angles P-C4'-P energy: -58.818 tors. eta vs tors. theta energy: -149.883 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1582.003389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.003389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.019480 (E_RNA) where: Base-Base interactions energy: -1118.343 where: short stacking energy: -496.461 Base-Backbone interact. energy: -1.561 local terms energy: -463.116051 where: bonds (distance) C4'-P energy: -78.557 bonds (distance) P-C4' energy: -84.677 flat angles C4'-P-C4' energy: -88.788 flat angles P-C4'-P energy: -61.274 tors. eta vs tors. theta energy: -149.819 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1553.691835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.691835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.131568 (E_RNA) where: Base-Base interactions energy: -1132.934 where: short stacking energy: -465.062 Base-Backbone interact. energy: -1.490 local terms energy: -420.708042 where: bonds (distance) C4'-P energy: -68.579 bonds (distance) P-C4' energy: -64.344 flat angles C4'-P-C4' energy: -92.135 flat angles P-C4'-P energy: -59.125 tors. eta vs tors. theta energy: -136.526 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1494.566754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.566754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.911311 (E_RNA) where: Base-Base interactions energy: -1055.028 where: short stacking energy: -453.378 Base-Backbone interact. energy: -0.586 local terms energy: -441.296550 where: bonds (distance) C4'-P energy: -68.919 bonds (distance) P-C4' energy: -78.448 flat angles C4'-P-C4' energy: -96.011 flat angles P-C4'-P energy: -62.669 tors. eta vs tors. theta energy: -135.250 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1484.831270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.831270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.910385 (E_RNA) where: Base-Base interactions energy: -1057.130 where: short stacking energy: -447.646 Base-Backbone interact. energy: -0.585 local terms energy: -428.195732 where: bonds (distance) C4'-P energy: -77.997 bonds (distance) P-C4' energy: -70.039 flat angles C4'-P-C4' energy: -86.311 flat angles P-C4'-P energy: -57.272 tors. eta vs tors. theta energy: -136.577 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1440.786484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.786484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.464498 (E_RNA) where: Base-Base interactions energy: -1010.158 where: short stacking energy: -459.077 Base-Backbone interact. energy: -0.582 local terms energy: -430.724699 where: bonds (distance) C4'-P energy: -77.030 bonds (distance) P-C4' energy: -62.390 flat angles C4'-P-C4' energy: -88.394 flat angles P-C4'-P energy: -62.761 tors. eta vs tors. theta energy: -140.150 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1318.344499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.344499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.922686 (E_RNA) where: Base-Base interactions energy: -937.228 where: short stacking energy: -386.148 Base-Backbone interact. energy: -1.236 local terms energy: -381.458498 where: bonds (distance) C4'-P energy: -67.859 bonds (distance) P-C4' energy: -73.935 flat angles C4'-P-C4' energy: -78.598 flat angles P-C4'-P energy: -53.924 tors. eta vs tors. theta energy: -107.143 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1299.868297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.868297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.800074 (E_RNA) where: Base-Base interactions energy: -932.228 where: short stacking energy: -377.270 Base-Backbone interact. energy: 0.518 local terms energy: -370.089758 where: bonds (distance) C4'-P energy: -59.393 bonds (distance) P-C4' energy: -74.047 flat angles C4'-P-C4' energy: -83.177 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -116.432 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1106.061006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.061006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.777599 (E_RNA) where: Base-Base interactions energy: -781.313 where: short stacking energy: -325.483 Base-Backbone interact. energy: -0.757 local terms energy: -324.707543 where: bonds (distance) C4'-P energy: -60.642 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -80.572 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -86.749 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1191.146826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.146826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.744355 (E_RNA) where: Base-Base interactions energy: -838.576 where: short stacking energy: -357.866 Base-Backbone interact. energy: -0.698 local terms energy: -353.470369 where: bonds (distance) C4'-P energy: -60.447 bonds (distance) P-C4' energy: -67.836 flat angles C4'-P-C4' energy: -74.212 flat angles P-C4'-P energy: -47.287 tors. eta vs tors. theta energy: -103.688 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1603.703738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.703738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.888771 (E_RNA) where: Base-Base interactions energy: -1140.333 where: short stacking energy: -501.436 Base-Backbone interact. energy: -0.651 local terms energy: -462.905648 where: bonds (distance) C4'-P energy: -82.766 bonds (distance) P-C4' energy: -81.435 flat angles C4'-P-C4' energy: -94.779 flat angles P-C4'-P energy: -55.966 tors. eta vs tors. theta energy: -147.959 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1588.060315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.060315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.201287 (E_RNA) where: Base-Base interactions energy: -1140.621 where: short stacking energy: -500.930 Base-Backbone interact. energy: -0.875 local terms energy: -448.704758 where: bonds (distance) C4'-P energy: -73.643 bonds (distance) P-C4' energy: -71.569 flat angles C4'-P-C4' energy: -90.076 flat angles P-C4'-P energy: -62.009 tors. eta vs tors. theta energy: -151.407 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1537.280582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.280582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.863254 (E_RNA) where: Base-Base interactions energy: -1104.362 where: short stacking energy: -469.898 Base-Backbone interact. energy: 1.096 local terms energy: -435.597576 where: bonds (distance) C4'-P energy: -83.316 bonds (distance) P-C4' energy: -66.421 flat angles C4'-P-C4' energy: -94.555 flat angles P-C4'-P energy: -60.385 tors. eta vs tors. theta energy: -130.919 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1504.880043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.880043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.589164 (E_RNA) where: Base-Base interactions energy: -1091.939 where: short stacking energy: -469.643 Base-Backbone interact. energy: -1.091 local terms energy: -412.558607 where: bonds (distance) C4'-P energy: -64.633 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -93.612 flat angles P-C4'-P energy: -62.084 tors. eta vs tors. theta energy: -137.026 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1467.708950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.708950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.949525 (E_RNA) where: Base-Base interactions energy: -1043.743 where: short stacking energy: -440.791 Base-Backbone interact. energy: -1.428 local terms energy: -423.778736 where: bonds (distance) C4'-P energy: -65.300 bonds (distance) P-C4' energy: -79.863 flat angles C4'-P-C4' energy: -86.272 flat angles P-C4'-P energy: -61.591 tors. eta vs tors. theta energy: -130.752 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1410.948159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.948159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.589958 (E_RNA) where: Base-Base interactions energy: -1010.518 where: short stacking energy: -420.055 Base-Backbone interact. energy: -0.736 local terms energy: -401.335847 where: bonds (distance) C4'-P energy: -61.070 bonds (distance) P-C4' energy: -70.811 flat angles C4'-P-C4' energy: -90.190 flat angles P-C4'-P energy: -54.089 tors. eta vs tors. theta energy: -125.176 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1330.420248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.420248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.229497 (E_RNA) where: Base-Base interactions energy: -940.213 where: short stacking energy: -394.592 Base-Backbone interact. energy: -1.611 local terms energy: -390.405585 where: bonds (distance) C4'-P energy: -84.884 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -82.882 flat angles P-C4'-P energy: -55.249 tors. eta vs tors. theta energy: -112.496 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1289.626430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.626430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.436742 (E_RNA) where: Base-Base interactions energy: -914.826 where: short stacking energy: -411.460 Base-Backbone interact. energy: -0.415 local terms energy: -377.196073 where: bonds (distance) C4'-P energy: -70.275 bonds (distance) P-C4' energy: -63.250 flat angles C4'-P-C4' energy: -76.265 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -120.842 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1107.960549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.960549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.343458 (E_RNA) where: Base-Base interactions energy: -783.813 where: short stacking energy: -322.076 Base-Backbone interact. energy: -2.841 local terms energy: -321.688875 where: bonds (distance) C4'-P energy: -59.066 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -78.333 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -84.375 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1148.906874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.906874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.585546 (E_RNA) where: Base-Base interactions energy: -815.915 where: short stacking energy: -324.554 Base-Backbone interact. energy: -0.742 local terms energy: -334.928009 where: bonds (distance) C4'-P energy: -61.665 bonds (distance) P-C4' energy: -64.937 flat angles C4'-P-C4' energy: -70.645 flat angles P-C4'-P energy: -59.489 tors. eta vs tors. theta energy: -78.192 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1613.903182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.903182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.262984 (E_RNA) where: Base-Base interactions energy: -1146.296 where: short stacking energy: -513.063 Base-Backbone interact. energy: -0.984 local terms energy: -468.983176 where: bonds (distance) C4'-P energy: -71.207 bonds (distance) P-C4' energy: -84.603 flat angles C4'-P-C4' energy: -95.337 flat angles P-C4'-P energy: -67.314 tors. eta vs tors. theta energy: -150.523 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1570.099805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.099805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.338168 (E_RNA) where: Base-Base interactions energy: -1128.642 where: short stacking energy: -490.622 Base-Backbone interact. energy: 1.033 local terms energy: -443.729477 where: bonds (distance) C4'-P energy: -60.712 bonds (distance) P-C4' energy: -77.157 flat angles C4'-P-C4' energy: -93.892 flat angles P-C4'-P energy: -65.712 tors. eta vs tors. theta energy: -146.257 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1540.960020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.960020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.994904 (E_RNA) where: Base-Base interactions energy: -1124.141 where: short stacking energy: -467.949 Base-Backbone interact. energy: -1.342 local terms energy: -417.512251 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -77.383 flat angles C4'-P-C4' energy: -88.220 flat angles P-C4'-P energy: -58.751 tors. eta vs tors. theta energy: -130.145 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1529.492566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.492566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.800650 (E_RNA) where: Base-Base interactions energy: -1077.775 where: short stacking energy: -462.713 Base-Backbone interact. energy: -1.434 local terms energy: -451.592173 where: bonds (distance) C4'-P energy: -81.212 bonds (distance) P-C4' energy: -69.709 flat angles C4'-P-C4' energy: -95.454 flat angles P-C4'-P energy: -69.655 tors. eta vs tors. theta energy: -135.562 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1440.222516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.222516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.517353 (E_RNA) where: Base-Base interactions energy: -1008.417 where: short stacking energy: -448.524 Base-Backbone interact. energy: -0.900 local terms energy: -432.200828 where: bonds (distance) C4'-P energy: -68.816 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -96.913 flat angles P-C4'-P energy: -67.673 tors. eta vs tors. theta energy: -137.337 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1407.822249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.822249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.261679 (E_RNA) where: Base-Base interactions energy: -1011.677 where: short stacking energy: -432.403 Base-Backbone interact. energy: -1.666 local terms energy: -395.919488 where: bonds (distance) C4'-P energy: -64.669 bonds (distance) P-C4' energy: -76.550 flat angles C4'-P-C4' energy: -82.592 flat angles P-C4'-P energy: -51.946 tors. eta vs tors. theta energy: -120.163 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1339.196407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.196407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.104461 (E_RNA) where: Base-Base interactions energy: -960.923 where: short stacking energy: -406.411 Base-Backbone interact. energy: -0.525 local terms energy: -380.656212 where: bonds (distance) C4'-P energy: -62.393 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -84.765 flat angles P-C4'-P energy: -65.298 tors. eta vs tors. theta energy: -114.942 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1348.096102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.096102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.228630 (E_RNA) where: Base-Base interactions energy: -948.143 where: short stacking energy: -431.930 Base-Backbone interact. energy: -0.258 local terms energy: -401.826880 where: bonds (distance) C4'-P energy: -69.109 bonds (distance) P-C4' energy: -64.372 flat angles C4'-P-C4' energy: -84.581 flat angles P-C4'-P energy: -60.305 tors. eta vs tors. theta energy: -123.460 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1193.074499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.074499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.980712 (E_RNA) where: Base-Base interactions energy: -837.391 where: short stacking energy: -333.659 Base-Backbone interact. energy: -1.117 local terms energy: -355.472978 where: bonds (distance) C4'-P energy: -73.429 bonds (distance) P-C4' energy: -65.612 flat angles C4'-P-C4' energy: -69.945 flat angles P-C4'-P energy: -59.768 tors. eta vs tors. theta energy: -86.720 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1148.158995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.158995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.699275 (E_RNA) where: Base-Base interactions energy: -816.077 where: short stacking energy: -366.840 Base-Backbone interact. energy: -0.296 local terms energy: -333.326829 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -64.059 flat angles C4'-P-C4' energy: -79.975 flat angles P-C4'-P energy: -46.486 tors. eta vs tors. theta energy: -93.387 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1625.855740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.855740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.147910 (E_RNA) where: Base-Base interactions energy: -1152.472 where: short stacking energy: -506.546 Base-Backbone interact. energy: -0.009 local terms energy: -475.666966 where: bonds (distance) C4'-P energy: -77.037 bonds (distance) P-C4' energy: -85.856 flat angles C4'-P-C4' energy: -96.026 flat angles P-C4'-P energy: -65.484 tors. eta vs tors. theta energy: -151.265 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1578.016294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.016294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.559616 (E_RNA) where: Base-Base interactions energy: -1121.604 where: short stacking energy: -494.995 Base-Backbone interact. energy: -0.792 local terms energy: -458.164077 where: bonds (distance) C4'-P energy: -72.909 bonds (distance) P-C4' energy: -70.109 flat angles C4'-P-C4' energy: -98.006 flat angles P-C4'-P energy: -66.017 tors. eta vs tors. theta energy: -151.123 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1550.337692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.337692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.049540 (E_RNA) where: Base-Base interactions energy: -1118.925 where: short stacking energy: -464.413 Base-Backbone interact. energy: -0.434 local terms energy: -432.690882 where: bonds (distance) C4'-P energy: -68.978 bonds (distance) P-C4' energy: -74.769 flat angles C4'-P-C4' energy: -96.553 flat angles P-C4'-P energy: -57.079 tors. eta vs tors. theta energy: -135.313 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1510.698980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.698980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.229568 (E_RNA) where: Base-Base interactions energy: -1081.008 where: short stacking energy: -463.918 Base-Backbone interact. energy: -0.644 local terms energy: -430.577819 where: bonds (distance) C4'-P energy: -67.637 bonds (distance) P-C4' energy: -73.379 flat angles C4'-P-C4' energy: -94.922 flat angles P-C4'-P energy: -53.963 tors. eta vs tors. theta energy: -140.677 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1452.018851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.018851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.029382 (E_RNA) where: Base-Base interactions energy: -1021.760 where: short stacking energy: -447.848 Base-Backbone interact. energy: -0.121 local terms energy: -433.148170 where: bonds (distance) C4'-P energy: -73.773 bonds (distance) P-C4' energy: -69.583 flat angles C4'-P-C4' energy: -94.930 flat angles P-C4'-P energy: -59.400 tors. eta vs tors. theta energy: -135.463 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1382.976595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.976595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.580867 (E_RNA) where: Base-Base interactions energy: -1006.195 where: short stacking energy: -442.735 Base-Backbone interact. energy: -0.501 local terms energy: -377.884812 where: bonds (distance) C4'-P energy: -53.248 bonds (distance) P-C4' energy: -62.478 flat angles C4'-P-C4' energy: -90.576 flat angles P-C4'-P energy: -50.338 tors. eta vs tors. theta energy: -121.245 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1313.535442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.535442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.054604 (E_RNA) where: Base-Base interactions energy: -949.189 where: short stacking energy: -388.369 Base-Backbone interact. energy: -2.159 local terms energy: -362.706270 where: bonds (distance) C4'-P energy: -64.450 bonds (distance) P-C4' energy: -66.936 flat angles C4'-P-C4' energy: -74.432 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -113.767 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1288.155333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.155333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.361201 (E_RNA) where: Base-Base interactions energy: -933.865 where: short stacking energy: -400.790 Base-Backbone interact. energy: -0.433 local terms energy: -357.063756 where: bonds (distance) C4'-P energy: -59.298 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -79.994 flat angles P-C4'-P energy: -52.628 tors. eta vs tors. theta energy: -112.442 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1201.560449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.560449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.549507 (E_RNA) where: Base-Base interactions energy: -847.148 where: short stacking energy: -343.879 Base-Backbone interact. energy: -1.301 local terms energy: -354.100210 where: bonds (distance) C4'-P energy: -77.654 bonds (distance) P-C4' energy: -55.024 flat angles C4'-P-C4' energy: -80.301 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -95.373 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1140.806569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.806569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.605353 (E_RNA) where: Base-Base interactions energy: -817.732 where: short stacking energy: -366.228 Base-Backbone interact. energy: 3.101 local terms energy: -326.974860 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -68.895 flat angles P-C4'-P energy: -54.522 tors. eta vs tors. theta energy: -104.176 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1608.249397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.249397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.698648 (E_RNA) where: Base-Base interactions energy: -1130.323 where: short stacking energy: -501.002 Base-Backbone interact. energy: -1.734 local terms energy: -477.641594 where: bonds (distance) C4'-P energy: -77.963 bonds (distance) P-C4' energy: -84.816 flat angles C4'-P-C4' energy: -96.669 flat angles P-C4'-P energy: -73.677 tors. eta vs tors. theta energy: -144.516 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1574.139165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.139165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.701008 (E_RNA) where: Base-Base interactions energy: -1100.740 where: short stacking energy: -478.375 Base-Backbone interact. energy: -0.210 local terms energy: -473.750399 where: bonds (distance) C4'-P energy: -85.375 bonds (distance) P-C4' energy: -82.452 flat angles C4'-P-C4' energy: -95.630 flat angles P-C4'-P energy: -64.666 tors. eta vs tors. theta energy: -145.628 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1550.338123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.338123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.557213 (E_RNA) where: Base-Base interactions energy: -1116.107 where: short stacking energy: -462.234 Base-Backbone interact. energy: -0.837 local terms energy: -436.613660 where: bonds (distance) C4'-P energy: -67.838 bonds (distance) P-C4' energy: -78.911 flat angles C4'-P-C4' energy: -93.666 flat angles P-C4'-P energy: -57.712 tors. eta vs tors. theta energy: -138.487 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1509.436412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.436412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.484637 (E_RNA) where: Base-Base interactions energy: -1068.466 where: short stacking energy: -462.408 Base-Backbone interact. energy: -1.198 local terms energy: -441.821194 where: bonds (distance) C4'-P energy: -83.294 bonds (distance) P-C4' energy: -73.022 flat angles C4'-P-C4' energy: -86.181 flat angles P-C4'-P energy: -59.606 tors. eta vs tors. theta energy: -139.717 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1441.128189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.128189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.457891 (E_RNA) where: Base-Base interactions energy: -1034.789 where: short stacking energy: -446.574 Base-Backbone interact. energy: -1.977 local terms energy: -405.691681 where: bonds (distance) C4'-P energy: -65.135 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -90.131 flat angles P-C4'-P energy: -56.622 tors. eta vs tors. theta energy: -129.255 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1389.063761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.063761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.047053 (E_RNA) where: Base-Base interactions energy: -1015.643 where: short stacking energy: -439.410 Base-Backbone interact. energy: -1.930 local terms energy: -373.474033 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -84.691 flat angles P-C4'-P energy: -54.477 tors. eta vs tors. theta energy: -123.780 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1303.735243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.735243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.275633 (E_RNA) where: Base-Base interactions energy: -953.695 where: short stacking energy: -387.567 Base-Backbone interact. energy: -1.906 local terms energy: -348.674223 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -63.281 flat angles C4'-P-C4' energy: -83.961 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -108.193 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1295.336121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.336121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.138832 (E_RNA) where: Base-Base interactions energy: -930.889 where: short stacking energy: -387.264 Base-Backbone interact. energy: -2.115 local terms energy: -364.135041 where: bonds (distance) C4'-P energy: -61.499 bonds (distance) P-C4' energy: -69.513 flat angles C4'-P-C4' energy: -73.717 flat angles P-C4'-P energy: -51.756 tors. eta vs tors. theta energy: -107.650 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1202.577869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.577869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.942044 (E_RNA) where: Base-Base interactions energy: -847.706 where: short stacking energy: -345.534 Base-Backbone interact. energy: -1.309 local terms energy: -354.927023 where: bonds (distance) C4'-P energy: -58.655 bonds (distance) P-C4' energy: -72.898 flat angles C4'-P-C4' energy: -87.079 flat angles P-C4'-P energy: -43.828 tors. eta vs tors. theta energy: -92.467 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1099.691091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.691091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.791282 (E_RNA) where: Base-Base interactions energy: -787.497 where: short stacking energy: -342.408 Base-Backbone interact. energy: -1.042 local terms energy: -312.252814 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -63.803 flat angles C4'-P-C4' energy: -74.694 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -84.427 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1601.187530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.187530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.233395 (E_RNA) where: Base-Base interactions energy: -1120.978 where: short stacking energy: -495.014 Base-Backbone interact. energy: 1.514 local terms energy: -482.768555 where: bonds (distance) C4'-P energy: -85.445 bonds (distance) P-C4' energy: -87.759 flat angles C4'-P-C4' energy: -91.659 flat angles P-C4'-P energy: -72.728 tors. eta vs tors. theta energy: -145.178 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1577.332793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.332793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.515347 (E_RNA) where: Base-Base interactions energy: -1134.643 where: short stacking energy: -484.620 Base-Backbone interact. energy: 1.512 local terms energy: -445.384121 where: bonds (distance) C4'-P energy: -84.602 bonds (distance) P-C4' energy: -73.535 flat angles C4'-P-C4' energy: -89.764 flat angles P-C4'-P energy: -58.746 tors. eta vs tors. theta energy: -138.737 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1566.942898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.942898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.648396 (E_RNA) where: Base-Base interactions energy: -1121.077 where: short stacking energy: -497.800 Base-Backbone interact. energy: -1.328 local terms energy: -445.243569 where: bonds (distance) C4'-P energy: -66.807 bonds (distance) P-C4' energy: -70.830 flat angles C4'-P-C4' energy: -91.509 flat angles P-C4'-P energy: -68.470 tors. eta vs tors. theta energy: -147.627 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1519.276354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.276354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.748521 (E_RNA) where: Base-Base interactions energy: -1068.961 where: short stacking energy: -468.709 Base-Backbone interact. energy: 0.344 local terms energy: -452.131405 where: bonds (distance) C4'-P energy: -77.729 bonds (distance) P-C4' energy: -78.033 flat angles C4'-P-C4' energy: -85.345 flat angles P-C4'-P energy: -69.457 tors. eta vs tors. theta energy: -141.567 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1456.545846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.545846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.667239 (E_RNA) where: Base-Base interactions energy: -1032.535 where: short stacking energy: -459.076 Base-Backbone interact. energy: -1.524 local terms energy: -423.608018 where: bonds (distance) C4'-P energy: -74.357 bonds (distance) P-C4' energy: -71.347 flat angles C4'-P-C4' energy: -91.429 flat angles P-C4'-P energy: -51.407 tors. eta vs tors. theta energy: -135.068 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1395.789277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.789277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.518124 (E_RNA) where: Base-Base interactions energy: -980.630 where: short stacking energy: -421.237 Base-Backbone interact. energy: 1.744 local terms energy: -420.631954 where: bonds (distance) C4'-P energy: -72.497 bonds (distance) P-C4' energy: -68.908 flat angles C4'-P-C4' energy: -92.483 flat angles P-C4'-P energy: -59.676 tors. eta vs tors. theta energy: -127.067 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1319.948854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.948854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.255940 (E_RNA) where: Base-Base interactions energy: -927.929 where: short stacking energy: -392.499 Base-Backbone interact. energy: 2.289 local terms energy: -395.615770 where: bonds (distance) C4'-P energy: -65.790 bonds (distance) P-C4' energy: -79.209 flat angles C4'-P-C4' energy: -88.485 flat angles P-C4'-P energy: -47.250 tors. eta vs tors. theta energy: -114.882 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1325.212845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.212845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.865688 (E_RNA) where: Base-Base interactions energy: -956.120 where: short stacking energy: -406.875 Base-Backbone interact. energy: -0.415 local terms energy: -369.330173 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -66.270 flat angles C4'-P-C4' energy: -76.529 flat angles P-C4'-P energy: -57.420 tors. eta vs tors. theta energy: -115.281 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1209.339003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.339003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.619697 (E_RNA) where: Base-Base interactions energy: -869.486 where: short stacking energy: -365.203 Base-Backbone interact. energy: 4.490 local terms energy: -345.623494 where: bonds (distance) C4'-P energy: -62.384 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -68.329 flat angles P-C4'-P energy: -54.713 tors. eta vs tors. theta energy: -105.398 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1118.936198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.936198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.516116 (E_RNA) where: Base-Base interactions energy: -790.499 where: short stacking energy: -339.264 Base-Backbone interact. energy: 0.533 local terms energy: -330.549394 where: bonds (distance) C4'-P energy: -74.217 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -68.738 flat angles P-C4'-P energy: -48.029 tors. eta vs tors. theta energy: -80.612 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1620.918270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.918270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.937906 (E_RNA) where: Base-Base interactions energy: -1149.988 where: short stacking energy: -507.000 Base-Backbone interact. energy: -1.327 local terms energy: -470.622411 where: bonds (distance) C4'-P energy: -74.624 bonds (distance) P-C4' energy: -84.055 flat angles C4'-P-C4' energy: -93.516 flat angles P-C4'-P energy: -64.628 tors. eta vs tors. theta energy: -153.800 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1577.821234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.821234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.287996 (E_RNA) where: Base-Base interactions energy: -1135.331 where: short stacking energy: -468.214 Base-Backbone interact. energy: -1.438 local terms energy: -441.519229 where: bonds (distance) C4'-P energy: -76.300 bonds (distance) P-C4' energy: -66.715 flat angles C4'-P-C4' energy: -98.572 flat angles P-C4'-P energy: -62.527 tors. eta vs tors. theta energy: -137.405 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1540.860238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.860238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.702269 (E_RNA) where: Base-Base interactions energy: -1105.958 where: short stacking energy: -494.245 Base-Backbone interact. energy: -0.673 local terms energy: -436.071730 where: bonds (distance) C4'-P energy: -80.186 bonds (distance) P-C4' energy: -74.305 flat angles C4'-P-C4' energy: -87.053 flat angles P-C4'-P energy: -49.213 tors. eta vs tors. theta energy: -145.313 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1517.223675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.223675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.276494 (E_RNA) where: Base-Base interactions energy: -1064.755 where: short stacking energy: -454.749 Base-Backbone interact. energy: -0.448 local terms energy: -454.073448 where: bonds (distance) C4'-P energy: -72.847 bonds (distance) P-C4' energy: -86.472 flat angles C4'-P-C4' energy: -92.800 flat angles P-C4'-P energy: -62.846 tors. eta vs tors. theta energy: -139.108 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1450.651852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.651852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.144742 (E_RNA) where: Base-Base interactions energy: -1006.583 where: short stacking energy: -436.166 Base-Backbone interact. energy: -1.020 local terms energy: -443.541586 where: bonds (distance) C4'-P energy: -82.520 bonds (distance) P-C4' energy: -72.137 flat angles C4'-P-C4' energy: -91.479 flat angles P-C4'-P energy: -64.202 tors. eta vs tors. theta energy: -133.204 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1392.123015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.123015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.834417 (E_RNA) where: Base-Base interactions energy: -991.582 where: short stacking energy: -432.973 Base-Backbone interact. energy: -2.078 local terms energy: -399.174978 where: bonds (distance) C4'-P energy: -69.960 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -84.228 flat angles P-C4'-P energy: -58.889 tors. eta vs tors. theta energy: -125.320 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1371.210665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.210665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.065249 (E_RNA) where: Base-Base interactions energy: -964.426 where: short stacking energy: -413.683 Base-Backbone interact. energy: -1.229 local terms energy: -407.410541 where: bonds (distance) C4'-P energy: -74.943 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -82.318 flat angles P-C4'-P energy: -65.082 tors. eta vs tors. theta energy: -118.706 Dist. restrs. and SS energy: 1.855 (S_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: 196 Temperature: 1.250000 Total energy: -1349.389403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.389403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.367223 (E_RNA) where: Base-Base interactions energy: -957.806 where: short stacking energy: -418.402 Base-Backbone interact. energy: -0.774 local terms energy: -391.786595 where: bonds (distance) C4'-P energy: -65.832 bonds (distance) P-C4' energy: -68.123 flat angles C4'-P-C4' energy: -80.797 flat angles P-C4'-P energy: -56.333 tors. eta vs tors. theta energy: -120.703 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1176.914594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.914594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.610913 (E_RNA) where: Base-Base interactions energy: -816.068 where: short stacking energy: -355.551 Base-Backbone interact. energy: -1.231 local terms energy: -360.311942 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -70.735 flat angles C4'-P-C4' energy: -76.575 flat angles P-C4'-P energy: -53.296 tors. eta vs tors. theta energy: -98.891 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1185.993320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.993320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.625009 (E_RNA) where: Base-Base interactions energy: -845.486 where: short stacking energy: -356.690 Base-Backbone interact. energy: -0.983 local terms energy: -341.155826 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -65.896 flat angles C4'-P-C4' energy: -70.996 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -109.828 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1600.303764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.303764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.103050 (E_RNA) where: Base-Base interactions energy: -1130.212 where: short stacking energy: -487.558 Base-Backbone interact. energy: -0.903 local terms energy: -469.988057 where: bonds (distance) C4'-P energy: -72.352 bonds (distance) P-C4' energy: -85.527 flat angles C4'-P-C4' energy: -92.560 flat angles P-C4'-P energy: -70.625 tors. eta vs tors. theta energy: -148.924 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1597.049825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.049825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.267739 (E_RNA) where: Base-Base interactions energy: -1142.801 where: short stacking energy: -494.377 Base-Backbone interact. energy: -1.574 local terms energy: -453.892362 where: bonds (distance) C4'-P energy: -77.116 bonds (distance) P-C4' energy: -77.424 flat angles C4'-P-C4' energy: -94.312 flat angles P-C4'-P energy: -63.177 tors. eta vs tors. theta energy: -141.863 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1552.645802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.645802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.093955 (E_RNA) where: Base-Base interactions energy: -1101.778 where: short stacking energy: -470.500 Base-Backbone interact. energy: -0.559 local terms energy: -450.757729 where: bonds (distance) C4'-P energy: -74.412 bonds (distance) P-C4' energy: -79.821 flat angles C4'-P-C4' energy: -95.677 flat angles P-C4'-P energy: -64.463 tors. eta vs tors. theta energy: -136.384 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1511.295694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.295694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.123442 (E_RNA) where: Base-Base interactions energy: -1069.059 where: short stacking energy: -456.461 Base-Backbone interact. energy: -1.438 local terms energy: -441.626400 where: bonds (distance) C4'-P energy: -70.757 bonds (distance) P-C4' energy: -67.029 flat angles C4'-P-C4' energy: -94.804 flat angles P-C4'-P energy: -67.737 tors. eta vs tors. theta energy: -141.298 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1461.281991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.281991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.205719 (E_RNA) where: Base-Base interactions energy: -1047.786 where: short stacking energy: -461.279 Base-Backbone interact. energy: -1.968 local terms energy: -413.451983 where: bonds (distance) C4'-P energy: -68.216 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -93.068 flat angles P-C4'-P energy: -65.761 tors. eta vs tors. theta energy: -137.509 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1416.164114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.164114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.403081 (E_RNA) where: Base-Base interactions energy: -1008.964 where: short stacking energy: -447.219 Base-Backbone interact. energy: -1.606 local terms energy: -407.833191 where: bonds (distance) C4'-P energy: -63.881 bonds (distance) P-C4' energy: -72.245 flat angles C4'-P-C4' energy: -87.899 flat angles P-C4'-P energy: -53.409 tors. eta vs tors. theta energy: -130.398 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1374.753524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.753524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.093256 (E_RNA) where: Base-Base interactions energy: -968.481 where: short stacking energy: -418.481 Base-Backbone interact. energy: -2.404 local terms energy: -405.208613 where: bonds (distance) C4'-P energy: -67.441 bonds (distance) P-C4' energy: -77.879 flat angles C4'-P-C4' energy: -76.126 flat angles P-C4'-P energy: -62.897 tors. eta vs tors. theta energy: -120.865 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1316.817766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.817766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.106769 (E_RNA) where: Base-Base interactions energy: -930.069 where: short stacking energy: -390.692 Base-Backbone interact. energy: -0.558 local terms energy: -387.479516 where: bonds (distance) C4'-P energy: -71.607 bonds (distance) P-C4' energy: -73.249 flat angles C4'-P-C4' energy: -77.909 flat angles P-C4'-P energy: -53.108 tors. eta vs tors. theta energy: -111.607 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1185.414936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.414936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.905843 (E_RNA) where: Base-Base interactions energy: -853.254 where: short stacking energy: -353.464 Base-Backbone interact. energy: -1.446 local terms energy: -331.206359 where: bonds (distance) C4'-P energy: -64.312 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -80.905 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -94.379 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1196.998185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.998185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.174179 (E_RNA) where: Base-Base interactions energy: -856.904 where: short stacking energy: -361.076 Base-Backbone interact. energy: -1.199 local terms energy: -340.070744 where: bonds (distance) C4'-P energy: -63.667 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -85.692 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -100.236 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1601.313978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.313978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.636239 (E_RNA) where: Base-Base interactions energy: -1134.461 where: short stacking energy: -490.156 Base-Backbone interact. energy: -1.431 local terms energy: -467.744237 where: bonds (distance) C4'-P energy: -74.295 bonds (distance) P-C4' energy: -84.226 flat angles C4'-P-C4' energy: -92.644 flat angles P-C4'-P energy: -73.495 tors. eta vs tors. theta energy: -143.084 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1578.522007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.522007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.586877 (E_RNA) where: Base-Base interactions energy: -1114.108 where: short stacking energy: -486.775 Base-Backbone interact. energy: -1.463 local terms energy: -464.016660 where: bonds (distance) C4'-P energy: -76.118 bonds (distance) P-C4' energy: -76.935 flat angles C4'-P-C4' energy: -98.939 flat angles P-C4'-P energy: -64.019 tors. eta vs tors. theta energy: -148.006 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1538.973607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.973607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.199660 (E_RNA) where: Base-Base interactions energy: -1098.394 where: short stacking energy: -480.360 Base-Backbone interact. energy: 0.416 local terms energy: -443.221929 where: bonds (distance) C4'-P energy: -80.428 bonds (distance) P-C4' energy: -67.028 flat angles C4'-P-C4' energy: -92.214 flat angles P-C4'-P energy: -55.330 tors. eta vs tors. theta energy: -148.223 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1512.560771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.560771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.243735 (E_RNA) where: Base-Base interactions energy: -1054.892 where: short stacking energy: -449.398 Base-Backbone interact. energy: -1.737 local terms energy: -456.614681 where: bonds (distance) C4'-P energy: -77.113 bonds (distance) P-C4' energy: -85.366 flat angles C4'-P-C4' energy: -92.790 flat angles P-C4'-P energy: -64.251 tors. eta vs tors. theta energy: -137.094 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1471.012720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.012720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.169605 (E_RNA) where: Base-Base interactions energy: -1058.634 where: short stacking energy: -466.139 Base-Backbone interact. energy: 1.589 local terms energy: -415.124627 where: bonds (distance) C4'-P energy: -68.648 bonds (distance) P-C4' energy: -65.167 flat angles C4'-P-C4' energy: -88.586 flat angles P-C4'-P energy: -60.396 tors. eta vs tors. theta energy: -132.327 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1426.030129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.030129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.764692 (E_RNA) where: Base-Base interactions energy: -998.213 where: short stacking energy: -422.119 Base-Backbone interact. energy: 0.857 local terms energy: -430.408478 where: bonds (distance) C4'-P energy: -64.307 bonds (distance) P-C4' energy: -82.148 flat angles C4'-P-C4' energy: -87.490 flat angles P-C4'-P energy: -62.281 tors. eta vs tors. theta energy: -134.183 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1379.785258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.785258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.987559 (E_RNA) where: Base-Base interactions energy: -970.288 where: short stacking energy: -396.140 Base-Backbone interact. energy: -1.799 local terms energy: -408.900424 where: bonds (distance) C4'-P energy: -72.285 bonds (distance) P-C4' energy: -72.182 flat angles C4'-P-C4' energy: -85.668 flat angles P-C4'-P energy: -60.283 tors. eta vs tors. theta energy: -118.482 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1297.017077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.017077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.545635 (E_RNA) where: Base-Base interactions energy: -914.623 where: short stacking energy: -390.122 Base-Backbone interact. energy: -1.405 local terms energy: -382.518410 where: bonds (distance) C4'-P energy: -62.611 bonds (distance) P-C4' energy: -74.454 flat angles C4'-P-C4' energy: -82.946 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -111.745 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1196.054321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.054321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.873968 (E_RNA) where: Base-Base interactions energy: -849.327 where: short stacking energy: -354.488 Base-Backbone interact. energy: -0.487 local terms energy: -349.059712 where: bonds (distance) C4'-P energy: -67.078 bonds (distance) P-C4' energy: -67.727 flat angles C4'-P-C4' energy: -69.156 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -99.185 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1123.720843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.720843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.333106 (E_RNA) where: Base-Base interactions energy: -811.541 where: short stacking energy: -349.508 Base-Backbone interact. energy: 0.019 local terms energy: -312.811050 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -58.204 flat angles C4'-P-C4' energy: -74.005 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -86.492 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1603.142944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.142944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.670112 (E_RNA) where: Base-Base interactions energy: -1125.107 where: short stacking energy: -502.221 Base-Backbone interact. energy: -0.528 local terms energy: -479.035025 where: bonds (distance) C4'-P energy: -81.786 bonds (distance) P-C4' energy: -80.263 flat angles C4'-P-C4' energy: -97.449 flat angles P-C4'-P energy: -67.931 tors. eta vs tors. theta energy: -151.606 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1557.645406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.645406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.536623 (E_RNA) where: Base-Base interactions energy: -1109.262 where: short stacking energy: -474.819 Base-Backbone interact. energy: 0.972 local terms energy: -450.246299 where: bonds (distance) C4'-P energy: -81.431 bonds (distance) P-C4' energy: -79.712 flat angles C4'-P-C4' energy: -94.298 flat angles P-C4'-P energy: -55.713 tors. eta vs tors. theta energy: -139.092 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1568.208804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.208804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.223668 (E_RNA) where: Base-Base interactions energy: -1099.732 where: short stacking energy: -485.606 Base-Backbone interact. energy: -0.532 local terms energy: -469.959610 where: bonds (distance) C4'-P energy: -79.831 bonds (distance) P-C4' energy: -85.335 flat angles C4'-P-C4' energy: -88.418 flat angles P-C4'-P energy: -70.016 tors. eta vs tors. theta energy: -146.359 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1480.921022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.921022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.357400 (E_RNA) where: Base-Base interactions energy: -1052.163 where: short stacking energy: -457.184 Base-Backbone interact. energy: -1.039 local terms energy: -429.155807 where: bonds (distance) C4'-P energy: -78.234 bonds (distance) P-C4' energy: -66.418 flat angles C4'-P-C4' energy: -86.271 flat angles P-C4'-P energy: -65.225 tors. eta vs tors. theta energy: -133.008 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1493.864372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.864372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.976348 (E_RNA) where: Base-Base interactions energy: -1089.420 where: short stacking energy: -446.763 Base-Backbone interact. energy: -0.719 local terms energy: -404.837398 where: bonds (distance) C4'-P energy: -68.551 bonds (distance) P-C4' energy: -69.350 flat angles C4'-P-C4' energy: -78.625 flat angles P-C4'-P energy: -58.620 tors. eta vs tors. theta energy: -129.692 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1430.660675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.660675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.275742 (E_RNA) where: Base-Base interactions energy: -1024.918 where: short stacking energy: -458.012 Base-Backbone interact. energy: -1.347 local terms energy: -406.010406 where: bonds (distance) C4'-P energy: -58.597 bonds (distance) P-C4' energy: -69.230 flat angles C4'-P-C4' energy: -79.852 flat angles P-C4'-P energy: -59.879 tors. eta vs tors. theta energy: -138.452 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1383.229153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.229153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.134345 (E_RNA) where: Base-Base interactions energy: -969.079 where: short stacking energy: -403.158 Base-Backbone interact. energy: -1.244 local terms energy: -414.810728 where: bonds (distance) C4'-P energy: -72.560 bonds (distance) P-C4' energy: -74.852 flat angles C4'-P-C4' energy: -86.198 flat angles P-C4'-P energy: -63.562 tors. eta vs tors. theta energy: -117.638 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1276.303092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.303092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.244174 (E_RNA) where: Base-Base interactions energy: -913.914 where: short stacking energy: -409.106 Base-Backbone interact. energy: 1.935 local terms energy: -365.265140 where: bonds (distance) C4'-P energy: -69.295 bonds (distance) P-C4' energy: -60.646 flat angles C4'-P-C4' energy: -76.206 flat angles P-C4'-P energy: -54.153 tors. eta vs tors. theta energy: -104.966 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1222.676457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.676457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.010703 (E_RNA) where: Base-Base interactions energy: -892.612 where: short stacking energy: -379.006 Base-Backbone interact. energy: -1.480 local terms energy: -328.919171 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -63.898 flat angles C4'-P-C4' energy: -77.618 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -99.151 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1114.101049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.101049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.920817 (E_RNA) where: Base-Base interactions energy: -784.664 where: short stacking energy: -348.258 Base-Backbone interact. energy: -1.301 local terms energy: -328.956334 where: bonds (distance) C4'-P energy: -66.361 bonds (distance) P-C4' energy: -61.531 flat angles C4'-P-C4' energy: -76.936 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -79.021 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1573.871747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.871747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.588554 (E_RNA) where: Base-Base interactions energy: -1125.665 where: short stacking energy: -488.900 Base-Backbone interact. energy: -0.436 local terms energy: -449.487521 where: bonds (distance) C4'-P energy: -79.526 bonds (distance) P-C4' energy: -80.028 flat angles C4'-P-C4' energy: -83.999 flat angles P-C4'-P energy: -67.704 tors. eta vs tors. theta energy: -138.230 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1561.677290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.677290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.456989 (E_RNA) where: Base-Base interactions energy: -1111.192 where: short stacking energy: -488.099 Base-Backbone interact. energy: -0.363 local terms energy: -451.901756 where: bonds (distance) C4'-P energy: -75.423 bonds (distance) P-C4' energy: -80.018 flat angles C4'-P-C4' energy: -94.740 flat angles P-C4'-P energy: -61.132 tors. eta vs tors. theta energy: -140.589 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1536.463976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.463976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.435158 (E_RNA) where: Base-Base interactions energy: -1097.256 where: short stacking energy: -482.755 Base-Backbone interact. energy: 1.747 local terms energy: -441.926360 where: bonds (distance) C4'-P energy: -76.828 bonds (distance) P-C4' energy: -76.897 flat angles C4'-P-C4' energy: -90.711 flat angles P-C4'-P energy: -51.674 tors. eta vs tors. theta energy: -145.816 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1493.759839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.759839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.445279 (E_RNA) where: Base-Base interactions energy: -1061.193 where: short stacking energy: -474.787 Base-Backbone interact. energy: -1.492 local terms energy: -431.760588 where: bonds (distance) C4'-P energy: -77.345 bonds (distance) P-C4' energy: -71.284 flat angles C4'-P-C4' energy: -88.158 flat angles P-C4'-P energy: -60.055 tors. eta vs tors. theta energy: -134.918 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1486.856866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.856866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.183314 (E_RNA) where: Base-Base interactions energy: -1078.147 where: short stacking energy: -432.522 Base-Backbone interact. energy: -1.648 local terms energy: -407.388258 where: bonds (distance) C4'-P energy: -67.901 bonds (distance) P-C4' energy: -64.084 flat angles C4'-P-C4' energy: -83.817 flat angles P-C4'-P energy: -60.886 tors. eta vs tors. theta energy: -130.700 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1414.237180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.237180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.169457 (E_RNA) where: Base-Base interactions energy: -1005.846 where: short stacking energy: -441.105 Base-Backbone interact. energy: -0.774 local terms energy: -409.549824 where: bonds (distance) C4'-P energy: -72.645 bonds (distance) P-C4' energy: -68.209 flat angles C4'-P-C4' energy: -76.742 flat angles P-C4'-P energy: -56.261 tors. eta vs tors. theta energy: -135.692 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1295.475023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.475023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.597676 (E_RNA) where: Base-Base interactions energy: -910.987 where: short stacking energy: -388.826 Base-Backbone interact. energy: -1.294 local terms energy: -385.316557 where: bonds (distance) C4'-P energy: -65.067 bonds (distance) P-C4' energy: -81.223 flat angles C4'-P-C4' energy: -75.701 flat angles P-C4'-P energy: -50.560 tors. eta vs tors. theta energy: -112.766 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1314.773174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.773174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.239897 (E_RNA) where: Base-Base interactions energy: -942.250 where: short stacking energy: -390.847 Base-Backbone interact. energy: 1.554 local terms energy: -375.544470 where: bonds (distance) C4'-P energy: -61.611 bonds (distance) P-C4' energy: -76.784 flat angles C4'-P-C4' energy: -82.726 flat angles P-C4'-P energy: -49.650 tors. eta vs tors. theta energy: -104.774 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1203.073117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.073117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.302989 (E_RNA) where: Base-Base interactions energy: -855.787 where: short stacking energy: -366.221 Base-Backbone interact. energy: -1.356 local terms energy: -348.160574 where: bonds (distance) C4'-P energy: -57.550 bonds (distance) P-C4' energy: -69.143 flat angles C4'-P-C4' energy: -72.274 flat angles P-C4'-P energy: -52.679 tors. eta vs tors. theta energy: -96.514 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1122.165853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.165853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.868092 (E_RNA) where: Base-Base interactions energy: -792.620 where: short stacking energy: -328.398 Base-Backbone interact. energy: 0.776 local terms energy: -331.024636 where: bonds (distance) C4'-P energy: -70.421 bonds (distance) P-C4' energy: -60.626 flat angles C4'-P-C4' energy: -70.681 flat angles P-C4'-P energy: -46.824 tors. eta vs tors. theta energy: -82.472 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1597.077522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.077522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.060876 (E_RNA) where: Base-Base interactions energy: -1121.443 where: short stacking energy: -480.873 Base-Backbone interact. energy: -0.409 local terms energy: -477.208264 where: bonds (distance) C4'-P energy: -87.214 bonds (distance) P-C4' energy: -86.266 flat angles C4'-P-C4' energy: -96.281 flat angles P-C4'-P energy: -68.599 tors. eta vs tors. theta energy: -138.849 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1580.664214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.664214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.238314 (E_RNA) where: Base-Base interactions energy: -1123.128 where: short stacking energy: -491.974 Base-Backbone interact. energy: -0.675 local terms energy: -458.435670 where: bonds (distance) C4'-P energy: -79.313 bonds (distance) P-C4' energy: -76.247 flat angles C4'-P-C4' energy: -91.536 flat angles P-C4'-P energy: -63.354 tors. eta vs tors. theta energy: -147.986 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1559.687721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.687721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.783556 (E_RNA) where: Base-Base interactions energy: -1100.825 where: short stacking energy: -492.761 Base-Backbone interact. energy: -3.615 local terms energy: -458.342720 where: bonds (distance) C4'-P energy: -73.750 bonds (distance) P-C4' energy: -71.660 flat angles C4'-P-C4' energy: -96.510 flat angles P-C4'-P energy: -63.029 tors. eta vs tors. theta energy: -153.393 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1486.122171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.122171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.821872 (E_RNA) where: Base-Base interactions energy: -1071.602 where: short stacking energy: -443.693 Base-Backbone interact. energy: -1.786 local terms energy: -413.433496 where: bonds (distance) C4'-P energy: -70.194 bonds (distance) P-C4' energy: -74.590 flat angles C4'-P-C4' energy: -81.844 flat angles P-C4'-P energy: -59.089 tors. eta vs tors. theta energy: -127.717 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1470.543766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.543766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.396687 (E_RNA) where: Base-Base interactions energy: -1045.900 where: short stacking energy: -463.800 Base-Backbone interact. energy: -0.801 local terms energy: -425.695832 where: bonds (distance) C4'-P energy: -71.692 bonds (distance) P-C4' energy: -65.656 flat angles C4'-P-C4' energy: -93.488 flat angles P-C4'-P energy: -56.878 tors. eta vs tors. theta energy: -137.982 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1421.413077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.413077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.213023 (E_RNA) where: Base-Base interactions energy: -1023.222 where: short stacking energy: -431.633 Base-Backbone interact. energy: -1.480 local terms energy: -399.510996 where: bonds (distance) C4'-P energy: -69.648 bonds (distance) P-C4' energy: -60.645 flat angles C4'-P-C4' energy: -84.596 flat angles P-C4'-P energy: -54.848 tors. eta vs tors. theta energy: -129.775 Dist. restrs. and SS energy: 2.800 (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: 201 Temperature: 1.200000 Total energy: -1349.026597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.026597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.819457 (E_RNA) where: Base-Base interactions energy: -950.422 where: short stacking energy: -402.124 Base-Backbone interact. energy: -0.536 local terms energy: -398.861124 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -81.516 flat angles C4'-P-C4' energy: -87.328 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -116.439 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1292.019680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.019680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.972504 (E_RNA) where: Base-Base interactions energy: -918.764 where: short stacking energy: -386.225 Base-Backbone interact. energy: -0.527 local terms energy: -373.681947 where: bonds (distance) C4'-P energy: -63.923 bonds (distance) P-C4' energy: -59.372 flat angles C4'-P-C4' energy: -83.667 flat angles P-C4'-P energy: -51.420 tors. eta vs tors. theta energy: -115.300 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1230.034653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.034653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.356490 (E_RNA) where: Base-Base interactions energy: -850.181 where: short stacking energy: -357.012 Base-Backbone interact. energy: -3.676 local terms energy: -377.499545 where: bonds (distance) C4'-P energy: -74.388 bonds (distance) P-C4' energy: -77.370 flat angles C4'-P-C4' energy: -77.974 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -99.108 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1152.651279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.651279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.616466 (E_RNA) where: Base-Base interactions energy: -797.395 where: short stacking energy: -331.277 Base-Backbone interact. energy: -0.054 local terms energy: -356.167620 where: bonds (distance) C4'-P energy: -73.509 bonds (distance) P-C4' energy: -69.333 flat angles C4'-P-C4' energy: -71.841 flat angles P-C4'-P energy: -50.346 tors. eta vs tors. theta energy: -91.139 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1598.744458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.744458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.872345 (E_RNA) where: Base-Base interactions energy: -1123.981 where: short stacking energy: -506.717 Base-Backbone interact. energy: -1.750 local terms energy: -474.142008 where: bonds (distance) C4'-P energy: -80.946 bonds (distance) P-C4' energy: -87.365 flat angles C4'-P-C4' energy: -96.912 flat angles P-C4'-P energy: -56.866 tors. eta vs tors. theta energy: -152.053 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1554.585878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.585878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.218050 (E_RNA) where: Base-Base interactions energy: -1095.342 where: short stacking energy: -467.087 Base-Backbone interact. energy: -0.050 local terms energy: -460.826508 where: bonds (distance) C4'-P energy: -83.811 bonds (distance) P-C4' energy: -70.880 flat angles C4'-P-C4' energy: -93.946 flat angles P-C4'-P energy: -70.328 tors. eta vs tors. theta energy: -141.862 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1561.548863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.548863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.638280 (E_RNA) where: Base-Base interactions energy: -1123.112 where: short stacking energy: -501.861 Base-Backbone interact. energy: 1.115 local terms energy: -440.640755 where: bonds (distance) C4'-P energy: -74.024 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -96.015 flat angles P-C4'-P energy: -63.715 tors. eta vs tors. theta energy: -148.550 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1486.516724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.516724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.188744 (E_RNA) where: Base-Base interactions energy: -1072.173 where: short stacking energy: -441.717 Base-Backbone interact. energy: -0.618 local terms energy: -414.397541 where: bonds (distance) C4'-P energy: -65.227 bonds (distance) P-C4' energy: -70.815 flat angles C4'-P-C4' energy: -89.543 flat angles P-C4'-P energy: -55.414 tors. eta vs tors. theta energy: -133.400 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1460.655777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.655777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.231391 (E_RNA) where: Base-Base interactions energy: -1033.541 where: short stacking energy: -445.844 Base-Backbone interact. energy: 0.732 local terms energy: -428.422298 where: bonds (distance) C4'-P energy: -70.478 bonds (distance) P-C4' energy: -74.659 flat angles C4'-P-C4' energy: -88.157 flat angles P-C4'-P energy: -55.662 tors. eta vs tors. theta energy: -139.466 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1466.312920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.312920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.444176 (E_RNA) where: Base-Base interactions energy: -1037.792 where: short stacking energy: -456.890 Base-Backbone interact. energy: -1.268 local terms energy: -429.384171 where: bonds (distance) C4'-P energy: -67.007 bonds (distance) P-C4' energy: -70.543 flat angles C4'-P-C4' energy: -92.368 flat angles P-C4'-P energy: -59.991 tors. eta vs tors. theta energy: -139.476 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1340.681113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.681113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.676498 (E_RNA) where: Base-Base interactions energy: -952.280 where: short stacking energy: -408.855 Base-Backbone interact. energy: -1.382 local terms energy: -389.013903 where: bonds (distance) C4'-P energy: -71.207 bonds (distance) P-C4' energy: -64.955 flat angles C4'-P-C4' energy: -79.791 flat angles P-C4'-P energy: -54.995 tors. eta vs tors. theta energy: -118.066 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1291.881149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.881149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.764017 (E_RNA) where: Base-Base interactions energy: -916.966 where: short stacking energy: -382.652 Base-Backbone interact. energy: -0.952 local terms energy: -374.846123 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -82.788 flat angles P-C4'-P energy: -49.345 tors. eta vs tors. theta energy: -101.611 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1215.352103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.352103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.551247 (E_RNA) where: Base-Base interactions energy: -856.813 where: short stacking energy: -353.350 Base-Backbone interact. energy: 1.108 local terms energy: -360.846711 where: bonds (distance) C4'-P energy: -74.591 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -78.828 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -103.796 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1122.611535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.611535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.990830 (E_RNA) where: Base-Base interactions energy: -796.448 where: short stacking energy: -338.326 Base-Backbone interact. energy: 0.390 local terms energy: -327.932770 where: bonds (distance) C4'-P energy: -62.619 bonds (distance) P-C4' energy: -59.762 flat angles C4'-P-C4' energy: -69.891 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -91.207 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1609.442787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.442787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.380359 (E_RNA) where: Base-Base interactions energy: -1122.528 where: short stacking energy: -507.473 Base-Backbone interact. energy: -0.220 local terms energy: -488.632524 where: bonds (distance) C4'-P energy: -87.764 bonds (distance) P-C4' energy: -81.869 flat angles C4'-P-C4' energy: -98.464 flat angles P-C4'-P energy: -70.277 tors. eta vs tors. theta energy: -150.258 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1551.788888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.788888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.275236 (E_RNA) where: Base-Base interactions energy: -1085.760 where: short stacking energy: -462.517 Base-Backbone interact. energy: -0.947 local terms energy: -466.567819 where: bonds (distance) C4'-P energy: -80.892 bonds (distance) P-C4' energy: -94.908 flat angles C4'-P-C4' energy: -88.529 flat angles P-C4'-P energy: -63.598 tors. eta vs tors. theta energy: -138.642 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1559.890982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.890982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.124067 (E_RNA) where: Base-Base interactions energy: -1110.705 where: short stacking energy: -481.122 Base-Backbone interact. energy: 0.444 local terms energy: -451.863336 where: bonds (distance) C4'-P energy: -71.902 bonds (distance) P-C4' energy: -80.880 flat angles C4'-P-C4' energy: -97.805 flat angles P-C4'-P energy: -60.186 tors. eta vs tors. theta energy: -141.091 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1494.936449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.936449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.329110 (E_RNA) where: Base-Base interactions energy: -1059.998 where: short stacking energy: -468.021 Base-Backbone interact. energy: -1.022 local terms energy: -435.308666 where: bonds (distance) C4'-P energy: -68.618 bonds (distance) P-C4' energy: -62.443 flat angles C4'-P-C4' energy: -97.170 flat angles P-C4'-P energy: -59.515 tors. eta vs tors. theta energy: -147.563 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1452.712845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.712845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.626586 (E_RNA) where: Base-Base interactions energy: -1048.147 where: short stacking energy: -428.206 Base-Backbone interact. energy: -0.624 local terms energy: -404.855425 where: bonds (distance) C4'-P energy: -69.672 bonds (distance) P-C4' energy: -72.837 flat angles C4'-P-C4' energy: -81.277 flat angles P-C4'-P energy: -63.534 tors. eta vs tors. theta energy: -117.536 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1467.698634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.698634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.538983 (E_RNA) where: Base-Base interactions energy: -1045.447 where: short stacking energy: -437.420 Base-Backbone interact. energy: -0.975 local terms energy: -422.117299 where: bonds (distance) C4'-P energy: -73.360 bonds (distance) P-C4' energy: -78.517 flat angles C4'-P-C4' energy: -81.476 flat angles P-C4'-P energy: -53.476 tors. eta vs tors. theta energy: -135.288 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1345.634503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.634503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.454287 (E_RNA) where: Base-Base interactions energy: -974.221 where: short stacking energy: -420.945 Base-Backbone interact. energy: -1.221 local terms energy: -372.012490 where: bonds (distance) C4'-P energy: -67.638 bonds (distance) P-C4' energy: -58.808 flat angles C4'-P-C4' energy: -76.951 flat angles P-C4'-P energy: -42.425 tors. eta vs tors. theta energy: -126.191 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1295.047447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.047447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.790727 (E_RNA) where: Base-Base interactions energy: -928.253 where: short stacking energy: -401.451 Base-Backbone interact. energy: -2.135 local terms energy: -365.402519 where: bonds (distance) C4'-P energy: -65.850 bonds (distance) P-C4' energy: -68.152 flat angles C4'-P-C4' energy: -75.865 flat angles P-C4'-P energy: -47.252 tors. eta vs tors. theta energy: -108.283 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1169.728817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.728817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.451653 (E_RNA) where: Base-Base interactions energy: -815.883 where: short stacking energy: -337.511 Base-Backbone interact. energy: 0.150 local terms energy: -355.718358 where: bonds (distance) C4'-P energy: -71.876 bonds (distance) P-C4' energy: -68.796 flat angles C4'-P-C4' energy: -77.603 flat angles P-C4'-P energy: -51.905 tors. eta vs tors. theta energy: -85.539 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1100.644043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.644043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.435935 (E_RNA) where: Base-Base interactions energy: -789.044 where: short stacking energy: -340.266 Base-Backbone interact. energy: -0.514 local terms energy: -312.877587 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -74.017 flat angles P-C4'-P energy: -45.410 tors. eta vs tors. theta energy: -77.820 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. 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: -1588.994498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.994498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.718325 (E_RNA) where: Base-Base interactions energy: -1126.303 where: short stacking energy: -502.822 Base-Backbone interact. energy: -0.409 local terms energy: -464.006385 where: bonds (distance) C4'-P energy: -71.759 bonds (distance) P-C4' energy: -82.140 flat angles C4'-P-C4' energy: -99.677 flat angles P-C4'-P energy: -62.889 tors. eta vs tors. theta energy: -147.541 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1549.692401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.692401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.192274 (E_RNA) where: Base-Base interactions energy: -1099.628 where: short stacking energy: -479.412 Base-Backbone interact. energy: -0.028 local terms energy: -451.535790 where: bonds (distance) C4'-P energy: -85.237 bonds (distance) P-C4' energy: -76.841 flat angles C4'-P-C4' energy: -92.207 flat angles P-C4'-P energy: -61.553 tors. eta vs tors. theta energy: -135.698 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1538.285381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.285381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.464154 (E_RNA) where: Base-Base interactions energy: -1095.440 where: short stacking energy: -477.502 Base-Backbone interact. energy: -1.557 local terms energy: -442.466992 where: bonds (distance) C4'-P energy: -66.723 bonds (distance) P-C4' energy: -83.611 flat angles C4'-P-C4' energy: -90.764 flat angles P-C4'-P energy: -60.276 tors. eta vs tors. theta energy: -141.093 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1512.560888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.560888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.033008 (E_RNA) where: Base-Base interactions energy: -1088.684 where: short stacking energy: -475.783 Base-Backbone interact. energy: -2.926 local terms energy: -421.423542 where: bonds (distance) C4'-P energy: -66.592 bonds (distance) P-C4' energy: -70.069 flat angles C4'-P-C4' energy: -85.426 flat angles P-C4'-P energy: -59.604 tors. eta vs tors. theta energy: -139.732 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1466.712884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.712884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.783293 (E_RNA) where: Base-Base interactions energy: -1035.636 where: short stacking energy: -447.996 Base-Backbone interact. energy: -0.472 local terms energy: -432.675560 where: bonds (distance) C4'-P energy: -78.749 bonds (distance) P-C4' energy: -77.583 flat angles C4'-P-C4' energy: -84.421 flat angles P-C4'-P energy: -59.696 tors. eta vs tors. theta energy: -132.226 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1448.903666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.903666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.486657 (E_RNA) where: Base-Base interactions energy: -1022.221 where: short stacking energy: -434.437 Base-Backbone interact. energy: -0.536 local terms energy: -428.729947 where: bonds (distance) C4'-P energy: -73.777 bonds (distance) P-C4' energy: -77.390 flat angles C4'-P-C4' energy: -86.797 flat angles P-C4'-P energy: -55.440 tors. eta vs tors. theta energy: -135.325 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1320.396464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.396464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.012054 (E_RNA) where: Base-Base interactions energy: -933.738 where: short stacking energy: -395.473 Base-Backbone interact. energy: -2.547 local terms energy: -385.727026 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -80.009 flat angles C4'-P-C4' energy: -85.540 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -119.611 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1286.249937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.249937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.019327 (E_RNA) where: Base-Base interactions energy: -919.087 where: short stacking energy: -377.987 Base-Backbone interact. energy: -0.426 local terms energy: -368.505472 where: bonds (distance) C4'-P energy: -59.601 bonds (distance) P-C4' energy: -62.457 flat angles C4'-P-C4' energy: -92.229 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -100.161 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1203.151180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.151180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.144696 (E_RNA) where: Base-Base interactions energy: -830.622 where: short stacking energy: -351.528 Base-Backbone interact. energy: -0.485 local terms energy: -373.037349 where: bonds (distance) C4'-P energy: -78.347 bonds (distance) P-C4' energy: -61.034 flat angles C4'-P-C4' energy: -76.917 flat angles P-C4'-P energy: -54.340 tors. eta vs tors. theta energy: -102.400 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1103.566451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.566451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.666943 (E_RNA) where: Base-Base interactions energy: -788.290 where: short stacking energy: -318.721 Base-Backbone interact. energy: -0.989 local terms energy: -315.387002 where: bonds (distance) C4'-P energy: -70.854 bonds (distance) P-C4' energy: -72.195 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -74.963 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1592.312569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.312569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.439036 (E_RNA) where: Base-Base interactions energy: -1130.615 where: short stacking energy: -489.535 Base-Backbone interact. energy: -0.201 local terms energy: -462.623233 where: bonds (distance) C4'-P energy: -82.193 bonds (distance) P-C4' energy: -80.649 flat angles C4'-P-C4' energy: -89.903 flat angles P-C4'-P energy: -61.993 tors. eta vs tors. theta energy: -147.885 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1542.002814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.002814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.005057 (E_RNA) where: Base-Base interactions energy: -1082.930 where: short stacking energy: -478.382 Base-Backbone interact. energy: -0.137 local terms energy: -459.937932 where: bonds (distance) C4'-P energy: -80.983 bonds (distance) P-C4' energy: -75.563 flat angles C4'-P-C4' energy: -93.644 flat angles P-C4'-P energy: -70.995 tors. eta vs tors. theta energy: -138.752 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1516.164629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.164629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.732303 (E_RNA) where: Base-Base interactions energy: -1082.481 where: short stacking energy: -465.027 Base-Backbone interact. energy: -0.548 local terms energy: -434.702811 where: bonds (distance) C4'-P energy: -70.574 bonds (distance) P-C4' energy: -78.913 flat angles C4'-P-C4' energy: -95.120 flat angles P-C4'-P energy: -57.739 tors. eta vs tors. theta energy: -132.358 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1510.885511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.885511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.918777 (E_RNA) where: Base-Base interactions energy: -1068.882 where: short stacking energy: -484.442 Base-Backbone interact. energy: 0.102 local terms energy: -443.138307 where: bonds (distance) C4'-P energy: -74.347 bonds (distance) P-C4' energy: -68.147 flat angles C4'-P-C4' energy: -95.727 flat angles P-C4'-P energy: -62.287 tors. eta vs tors. theta energy: -142.631 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1497.730137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.730137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.612229 (E_RNA) where: Base-Base interactions energy: -1074.468 where: short stacking energy: -463.384 Base-Backbone interact. energy: 3.857 local terms energy: -428.001164 where: bonds (distance) C4'-P energy: -72.139 bonds (distance) P-C4' energy: -68.922 flat angles C4'-P-C4' energy: -93.636 flat angles P-C4'-P energy: -56.676 tors. eta vs tors. theta energy: -136.627 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1403.872295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.872295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.190125 (E_RNA) where: Base-Base interactions energy: -1008.588 where: short stacking energy: -430.157 Base-Backbone interact. energy: -3.020 local terms energy: -394.581453 where: bonds (distance) C4'-P energy: -63.067 bonds (distance) P-C4' energy: -74.806 flat angles C4'-P-C4' energy: -76.747 flat angles P-C4'-P energy: -58.259 tors. eta vs tors. theta energy: -121.703 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1322.487245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.487245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.569423 (E_RNA) where: Base-Base interactions energy: -928.300 where: short stacking energy: -389.405 Base-Backbone interact. energy: 0.678 local terms energy: -396.946708 where: bonds (distance) C4'-P energy: -68.400 bonds (distance) P-C4' energy: -77.472 flat angles C4'-P-C4' energy: -88.736 flat angles P-C4'-P energy: -54.868 tors. eta vs tors. theta energy: -107.471 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1299.625159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.625159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.080168 (E_RNA) where: Base-Base interactions energy: -934.786 where: short stacking energy: -387.984 Base-Backbone interact. energy: -1.330 local terms energy: -364.964092 where: bonds (distance) C4'-P energy: -74.361 bonds (distance) P-C4' energy: -60.159 flat angles C4'-P-C4' energy: -73.006 flat angles P-C4'-P energy: -46.254 tors. eta vs tors. theta energy: -111.184 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1224.154066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.154066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.091405 (E_RNA) where: Base-Base interactions energy: -886.105 where: short stacking energy: -375.745 Base-Backbone interact. energy: 1.439 local terms energy: -340.425819 where: bonds (distance) C4'-P energy: -56.661 bonds (distance) P-C4' energy: -59.439 flat angles C4'-P-C4' energy: -71.779 flat angles P-C4'-P energy: -50.984 tors. eta vs tors. theta energy: -101.563 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1113.142230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.142230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.938127 (E_RNA) where: Base-Base interactions energy: -790.738 where: short stacking energy: -327.716 Base-Backbone interact. energy: 0.789 local terms energy: -323.989100 where: bonds (distance) C4'-P energy: -67.917 bonds (distance) P-C4' energy: -73.229 flat angles C4'-P-C4' energy: -71.794 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -87.021 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1579.081272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.081272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.239531 (E_RNA) where: Base-Base interactions energy: -1106.210 where: short stacking energy: -468.055 Base-Backbone interact. energy: -1.066 local terms energy: -473.963592 where: bonds (distance) C4'-P energy: -79.685 bonds (distance) P-C4' energy: -88.977 flat angles C4'-P-C4' energy: -94.734 flat angles P-C4'-P energy: -74.184 tors. eta vs tors. theta energy: -136.384 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1566.871704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.871704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.453704 (E_RNA) where: Base-Base interactions energy: -1122.116 where: short stacking energy: -495.848 Base-Backbone interact. energy: -1.323 local terms energy: -444.015052 where: bonds (distance) C4'-P energy: -68.936 bonds (distance) P-C4' energy: -75.570 flat angles C4'-P-C4' energy: -92.981 flat angles P-C4'-P energy: -59.215 tors. eta vs tors. theta energy: -147.314 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1546.956669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.956669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.871858 (E_RNA) where: Base-Base interactions energy: -1111.680 where: short stacking energy: -482.947 Base-Backbone interact. energy: -0.417 local terms energy: -435.774937 where: bonds (distance) C4'-P energy: -68.670 bonds (distance) P-C4' energy: -86.015 flat angles C4'-P-C4' energy: -89.102 flat angles P-C4'-P energy: -57.634 tors. eta vs tors. theta energy: -134.354 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1502.382483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.382483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.120795 (E_RNA) where: Base-Base interactions energy: -1066.668 where: short stacking energy: -464.490 Base-Backbone interact. energy: 0.066 local terms energy: -437.518824 where: bonds (distance) C4'-P energy: -79.436 bonds (distance) P-C4' energy: -68.522 flat angles C4'-P-C4' energy: -90.065 flat angles P-C4'-P energy: -58.916 tors. eta vs tors. theta energy: -140.580 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1477.814730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.814730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.743278 (E_RNA) where: Base-Base interactions energy: -1056.908 where: short stacking energy: -459.129 Base-Backbone interact. energy: -0.312 local terms energy: -421.523361 where: bonds (distance) C4'-P energy: -68.396 bonds (distance) P-C4' energy: -69.087 flat angles C4'-P-C4' energy: -89.533 flat angles P-C4'-P energy: -60.185 tors. eta vs tors. theta energy: -134.321 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1416.037239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.037239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.561224 (E_RNA) where: Base-Base interactions energy: -993.076 where: short stacking energy: -429.706 Base-Backbone interact. energy: -0.654 local terms energy: -424.831725 where: bonds (distance) C4'-P energy: -79.541 bonds (distance) P-C4' energy: -68.872 flat angles C4'-P-C4' energy: -90.157 flat angles P-C4'-P energy: -63.409 tors. eta vs tors. theta energy: -122.852 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1345.768802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.768802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.832704 (E_RNA) where: Base-Base interactions energy: -967.721 where: short stacking energy: -402.711 Base-Backbone interact. energy: -0.776 local terms energy: -379.336112 where: bonds (distance) C4'-P energy: -78.769 bonds (distance) P-C4' energy: -65.265 flat angles C4'-P-C4' energy: -81.650 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -115.251 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1306.719498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.719498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.834784 (E_RNA) where: Base-Base interactions energy: -934.144 where: short stacking energy: -401.891 Base-Backbone interact. energy: 0.259 local terms energy: -375.950110 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -65.626 flat angles C4'-P-C4' energy: -78.034 flat angles P-C4'-P energy: -55.695 tors. eta vs tors. theta energy: -122.798 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1217.675540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.675540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.539118 (E_RNA) where: Base-Base interactions energy: -872.305 where: short stacking energy: -355.372 Base-Backbone interact. energy: -1.219 local terms energy: -345.015405 where: bonds (distance) C4'-P energy: -66.956 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -75.926 flat angles P-C4'-P energy: -49.803 tors. eta vs tors. theta energy: -92.192 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1125.763901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.763901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.591507 (E_RNA) where: Base-Base interactions energy: -807.376 where: short stacking energy: -321.745 Base-Backbone interact. energy: -1.489 local terms energy: -317.726486 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -81.893 flat angles P-C4'-P energy: -44.446 tors. eta vs tors. theta energy: -83.542 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1587.926044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.926044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.438249 (E_RNA) where: Base-Base interactions energy: -1121.528 where: short stacking energy: -482.532 Base-Backbone interact. energy: 0.317 local terms energy: -470.227130 where: bonds (distance) C4'-P energy: -79.291 bonds (distance) P-C4' energy: -84.733 flat angles C4'-P-C4' energy: -94.705 flat angles P-C4'-P energy: -72.053 tors. eta vs tors. theta energy: -139.446 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1574.900046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.900046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.775267 (E_RNA) where: Base-Base interactions energy: -1111.361 where: short stacking energy: -486.826 Base-Backbone interact. energy: -1.405 local terms energy: -463.008912 where: bonds (distance) C4'-P energy: -81.987 bonds (distance) P-C4' energy: -78.662 flat angles C4'-P-C4' energy: -96.329 flat angles P-C4'-P energy: -62.383 tors. eta vs tors. theta energy: -143.648 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1531.772489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.772489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.448935 (E_RNA) where: Base-Base interactions energy: -1074.962 where: short stacking energy: -471.323 Base-Backbone interact. energy: -1.293 local terms energy: -456.193261 where: bonds (distance) C4'-P energy: -79.795 bonds (distance) P-C4' energy: -82.126 flat angles C4'-P-C4' energy: -95.434 flat angles P-C4'-P energy: -63.356 tors. eta vs tors. theta energy: -135.482 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1513.851942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.851942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.252144 (E_RNA) where: Base-Base interactions energy: -1064.633 where: short stacking energy: -462.299 Base-Backbone interact. energy: -3.239 local terms energy: -446.380100 where: bonds (distance) C4'-P energy: -82.334 bonds (distance) P-C4' energy: -79.424 flat angles C4'-P-C4' energy: -89.065 flat angles P-C4'-P energy: -51.281 tors. eta vs tors. theta energy: -144.277 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1479.125090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.125090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.718826 (E_RNA) where: Base-Base interactions energy: -1048.408 where: short stacking energy: -464.452 Base-Backbone interact. energy: -0.990 local terms energy: -431.320677 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -78.155 flat angles C4'-P-C4' energy: -96.140 flat angles P-C4'-P energy: -56.273 tors. eta vs tors. theta energy: -142.038 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1435.707497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.707497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.362875 (E_RNA) where: Base-Base interactions energy: -1040.595 where: short stacking energy: -417.163 Base-Backbone interact. energy: 1.120 local terms energy: -396.888425 where: bonds (distance) C4'-P energy: -65.006 bonds (distance) P-C4' energy: -65.186 flat angles C4'-P-C4' energy: -84.690 flat angles P-C4'-P energy: -57.287 tors. eta vs tors. theta energy: -124.718 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1331.757854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.757854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.013550 (E_RNA) where: Base-Base interactions energy: -938.913 where: short stacking energy: -407.980 Base-Backbone interact. energy: 0.989 local terms energy: -396.089531 where: bonds (distance) C4'-P energy: -79.794 bonds (distance) P-C4' energy: -67.601 flat angles C4'-P-C4' energy: -86.623 flat angles P-C4'-P energy: -48.880 tors. eta vs tors. theta energy: -113.192 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1289.731423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.731423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.451003 (E_RNA) where: Base-Base interactions energy: -914.500 where: short stacking energy: -387.738 Base-Backbone interact. energy: -1.598 local terms energy: -376.353134 where: bonds (distance) C4'-P energy: -69.548 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -77.210 flat angles P-C4'-P energy: -53.325 tors. eta vs tors. theta energy: -117.547 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1226.537539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.537539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.592440 (E_RNA) where: Base-Base interactions energy: -884.282 where: short stacking energy: -357.762 Base-Backbone interact. energy: -0.177 local terms energy: -343.133283 where: bonds (distance) C4'-P energy: -63.253 bonds (distance) P-C4' energy: -67.776 flat angles C4'-P-C4' energy: -62.646 flat angles P-C4'-P energy: -50.686 tors. eta vs tors. theta energy: -98.772 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1155.203502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.203502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.715120 (E_RNA) where: Base-Base interactions energy: -795.431 where: short stacking energy: -347.695 Base-Backbone interact. energy: -2.348 local terms energy: -359.935929 where: bonds (distance) C4'-P energy: -61.101 bonds (distance) P-C4' energy: -71.135 flat angles C4'-P-C4' energy: -78.318 flat angles P-C4'-P energy: -49.999 tors. eta vs tors. theta energy: -99.382 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1599.726807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.726807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.167122 (E_RNA) where: Base-Base interactions energy: -1136.874 where: short stacking energy: -501.823 Base-Backbone interact. energy: -0.828 local terms energy: -463.465325 where: bonds (distance) C4'-P energy: -80.200 bonds (distance) P-C4' energy: -75.018 flat angles C4'-P-C4' energy: -93.087 flat angles P-C4'-P energy: -69.121 tors. eta vs tors. theta energy: -146.039 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1571.875342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.875342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.712526 (E_RNA) where: Base-Base interactions energy: -1111.987 where: short stacking energy: -476.744 Base-Backbone interact. energy: -0.960 local terms energy: -460.764959 where: bonds (distance) C4'-P energy: -79.649 bonds (distance) P-C4' energy: -76.862 flat angles C4'-P-C4' energy: -98.001 flat angles P-C4'-P energy: -66.662 tors. eta vs tors. theta energy: -139.591 Dist. restrs. and SS energy: 1.837 (S_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: 208 Temperature: 1.000000 Total energy: -1524.800732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.800732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.270856 (E_RNA) where: Base-Base interactions energy: -1085.179 where: short stacking energy: -467.932 Base-Backbone interact. energy: -0.161 local terms energy: -440.931091 where: bonds (distance) C4'-P energy: -72.826 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -85.505 flat angles P-C4'-P energy: -63.565 tors. eta vs tors. theta energy: -148.032 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1515.601006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.601006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.154754 (E_RNA) where: Base-Base interactions energy: -1088.748 where: short stacking energy: -480.286 Base-Backbone interact. energy: -1.218 local terms energy: -426.188665 where: bonds (distance) C4'-P energy: -71.384 bonds (distance) P-C4' energy: -73.590 flat angles C4'-P-C4' energy: -87.451 flat angles P-C4'-P energy: -50.945 tors. eta vs tors. theta energy: -142.819 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1445.120394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.120394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.822242 (E_RNA) where: Base-Base interactions energy: -1048.139 where: short stacking energy: -456.495 Base-Backbone interact. energy: 0.532 local terms energy: -399.215955 where: bonds (distance) C4'-P energy: -77.117 bonds (distance) P-C4' energy: -60.889 flat angles C4'-P-C4' energy: -74.033 flat angles P-C4'-P energy: -49.252 tors. eta vs tors. theta energy: -137.924 Dist. restrs. and SS energy: 1.702 (S_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: 208 Temperature: 1.150000 Total energy: -1385.121462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.121462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.993586 (E_RNA) where: Base-Base interactions energy: -1005.612 where: short stacking energy: -420.985 Base-Backbone interact. energy: -0.176 local terms energy: -380.205354 where: bonds (distance) C4'-P energy: -57.469 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -87.507 flat angles P-C4'-P energy: -50.537 tors. eta vs tors. theta energy: -122.212 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1349.625094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.625094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.282010 (E_RNA) where: Base-Base interactions energy: -940.447 where: short stacking energy: -408.846 Base-Backbone interact. energy: 0.403 local terms energy: -412.237420 where: bonds (distance) C4'-P energy: -77.227 bonds (distance) P-C4' energy: -81.250 flat angles C4'-P-C4' energy: -95.452 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -116.244 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1312.004841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.004841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.204200 (E_RNA) where: Base-Base interactions energy: -934.975 where: short stacking energy: -405.360 Base-Backbone interact. energy: -0.272 local terms energy: -378.957262 where: bonds (distance) C4'-P energy: -72.564 bonds (distance) P-C4' energy: -65.772 flat angles C4'-P-C4' energy: -69.714 flat angles P-C4'-P energy: -48.870 tors. eta vs tors. theta energy: -122.037 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1186.286198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.286198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.031514 (E_RNA) where: Base-Base interactions energy: -852.618 where: short stacking energy: -341.934 Base-Backbone interact. energy: 1.990 local terms energy: -336.403287 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -76.210 flat angles P-C4'-P energy: -51.710 tors. eta vs tors. theta energy: -97.904 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1160.923611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.923611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.322854 (E_RNA) where: Base-Base interactions energy: -815.654 where: short stacking energy: -358.704 Base-Backbone interact. energy: 3.541 local terms energy: -352.209582 where: bonds (distance) C4'-P energy: -65.977 bonds (distance) P-C4' energy: -76.322 flat angles C4'-P-C4' energy: -74.386 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -93.780 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1615.799067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.799067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.266143 (E_RNA) where: Base-Base interactions energy: -1144.819 where: short stacking energy: -510.956 Base-Backbone interact. energy: -1.658 local terms energy: -470.788777 where: bonds (distance) C4'-P energy: -78.925 bonds (distance) P-C4' energy: -85.654 flat angles C4'-P-C4' energy: -92.744 flat angles P-C4'-P energy: -66.172 tors. eta vs tors. theta energy: -147.293 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1569.488389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.488389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.414447 (E_RNA) where: Base-Base interactions energy: -1110.472 where: short stacking energy: -482.039 Base-Backbone interact. energy: -0.101 local terms energy: -460.841969 where: bonds (distance) C4'-P energy: -74.662 bonds (distance) P-C4' energy: -74.599 flat angles C4'-P-C4' energy: -95.455 flat angles P-C4'-P energy: -65.673 tors. eta vs tors. theta energy: -150.453 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1553.523987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.523987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.664557 (E_RNA) where: Base-Base interactions energy: -1105.489 where: short stacking energy: -479.051 Base-Backbone interact. energy: -0.624 local terms energy: -448.551332 where: bonds (distance) C4'-P energy: -80.890 bonds (distance) P-C4' energy: -77.685 flat angles C4'-P-C4' energy: -95.324 flat angles P-C4'-P energy: -56.591 tors. eta vs tors. theta energy: -138.060 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1490.672711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.672711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.857136 (E_RNA) where: Base-Base interactions energy: -1069.006 where: short stacking energy: -470.881 Base-Backbone interact. energy: 0.595 local terms energy: -423.446112 where: bonds (distance) C4'-P energy: -66.013 bonds (distance) P-C4' energy: -80.229 flat angles C4'-P-C4' energy: -90.932 flat angles P-C4'-P energy: -52.739 tors. eta vs tors. theta energy: -133.534 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1472.056918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.056918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.409773 (E_RNA) where: Base-Base interactions energy: -1046.599 where: short stacking energy: -437.332 Base-Backbone interact. energy: -0.776 local terms energy: -427.034306 where: bonds (distance) C4'-P energy: -76.805 bonds (distance) P-C4' energy: -80.397 flat angles C4'-P-C4' energy: -82.412 flat angles P-C4'-P energy: -57.980 tors. eta vs tors. theta energy: -129.441 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1435.200699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.200699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.869515 (E_RNA) where: Base-Base interactions energy: -1023.526 where: short stacking energy: -427.612 Base-Backbone interact. energy: -1.186 local terms energy: -411.157286 where: bonds (distance) C4'-P energy: -68.559 bonds (distance) P-C4' energy: -71.141 flat angles C4'-P-C4' energy: -91.701 flat angles P-C4'-P energy: -52.326 tors. eta vs tors. theta energy: -127.430 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1307.253323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.253323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.329994 (E_RNA) where: Base-Base interactions energy: -923.615 where: short stacking energy: -397.919 Base-Backbone interact. energy: -1.204 local terms energy: -384.510879 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -59.846 flat angles C4'-P-C4' energy: -87.331 flat angles P-C4'-P energy: -54.395 tors. eta vs tors. theta energy: -123.612 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1360.728775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.728775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.040215 (E_RNA) where: Base-Base interactions energy: -974.363 where: short stacking energy: -421.631 Base-Backbone interact. energy: -0.984 local terms energy: -388.692873 where: bonds (distance) C4'-P energy: -67.946 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -88.985 flat angles P-C4'-P energy: -54.151 tors. eta vs tors. theta energy: -125.276 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1237.246364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.246364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.833154 (E_RNA) where: Base-Base interactions energy: -868.735 where: short stacking energy: -363.709 Base-Backbone interact. energy: -0.771 local terms energy: -368.327118 where: bonds (distance) C4'-P energy: -73.072 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -79.057 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -104.251 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1124.578754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.578754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.036243 (E_RNA) where: Base-Base interactions energy: -826.547 where: short stacking energy: -328.844 Base-Backbone interact. energy: -1.574 local terms energy: -297.914710 where: bonds (distance) C4'-P energy: -54.466 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -63.119 flat angles P-C4'-P energy: -45.726 tors. eta vs tors. theta energy: -78.469 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1615.612259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.612259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.313641 (E_RNA) where: Base-Base interactions energy: -1155.871 where: short stacking energy: -499.955 Base-Backbone interact. energy: -0.669 local terms energy: -460.773688 where: bonds (distance) C4'-P energy: -69.591 bonds (distance) P-C4' energy: -75.872 flat angles C4'-P-C4' energy: -97.265 flat angles P-C4'-P energy: -70.468 tors. eta vs tors. theta energy: -147.578 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1555.441743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.441743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.990849 (E_RNA) where: Base-Base interactions energy: -1110.776 where: short stacking energy: -474.232 Base-Backbone interact. energy: -2.009 local terms energy: -444.205861 where: bonds (distance) C4'-P energy: -72.761 bonds (distance) P-C4' energy: -76.796 flat angles C4'-P-C4' energy: -89.495 flat angles P-C4'-P energy: -57.255 tors. eta vs tors. theta energy: -147.900 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1539.928015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.928015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.231180 (E_RNA) where: Base-Base interactions energy: -1082.240 where: short stacking energy: -488.707 Base-Backbone interact. energy: -0.832 local terms energy: -458.159938 where: bonds (distance) C4'-P energy: -82.772 bonds (distance) P-C4' energy: -82.870 flat angles C4'-P-C4' energy: -86.809 flat angles P-C4'-P energy: -64.160 tors. eta vs tors. theta energy: -141.549 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1485.469520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.469520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.252261 (E_RNA) where: Base-Base interactions energy: -1054.862 where: short stacking energy: -454.681 Base-Backbone interact. energy: -0.824 local terms energy: -431.566011 where: bonds (distance) C4'-P energy: -75.877 bonds (distance) P-C4' energy: -84.862 flat angles C4'-P-C4' energy: -84.207 flat angles P-C4'-P energy: -49.199 tors. eta vs tors. theta energy: -137.420 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1460.791855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.791855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.457592 (E_RNA) where: Base-Base interactions energy: -1031.696 where: short stacking energy: -456.686 Base-Backbone interact. energy: -0.968 local terms energy: -430.793675 where: bonds (distance) C4'-P energy: -77.781 bonds (distance) P-C4' energy: -69.717 flat angles C4'-P-C4' energy: -92.273 flat angles P-C4'-P energy: -51.912 tors. eta vs tors. theta energy: -139.111 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1408.670155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.670155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.827505 (E_RNA) where: Base-Base interactions energy: -1016.079 where: short stacking energy: -426.660 Base-Backbone interact. energy: -1.254 local terms energy: -392.494470 where: bonds (distance) C4'-P energy: -64.467 bonds (distance) P-C4' energy: -65.618 flat angles C4'-P-C4' energy: -83.733 flat angles P-C4'-P energy: -52.790 tors. eta vs tors. theta energy: -125.886 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1313.151830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.151830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.737039 (E_RNA) where: Base-Base interactions energy: -928.302 where: short stacking energy: -423.958 Base-Backbone interact. energy: -0.659 local terms energy: -385.776692 where: bonds (distance) C4'-P energy: -65.801 bonds (distance) P-C4' energy: -67.066 flat angles C4'-P-C4' energy: -89.441 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -118.263 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1325.965137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.965137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.707095 (E_RNA) where: Base-Base interactions energy: -924.855 where: short stacking energy: -414.799 Base-Backbone interact. energy: -0.290 local terms energy: -403.562079 where: bonds (distance) C4'-P energy: -79.827 bonds (distance) P-C4' energy: -70.325 flat angles C4'-P-C4' energy: -85.400 flat angles P-C4'-P energy: -55.290 tors. eta vs tors. theta energy: -112.720 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1183.944104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.944104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.401331 (E_RNA) where: Base-Base interactions energy: -838.413 where: short stacking energy: -351.916 Base-Backbone interact. energy: -2.145 local terms energy: -343.843488 where: bonds (distance) C4'-P energy: -69.001 bonds (distance) P-C4' energy: -61.786 flat angles C4'-P-C4' energy: -79.369 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -91.753 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1088.888647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.888647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.837520 (E_RNA) where: Base-Base interactions energy: -751.680 where: short stacking energy: -313.117 Base-Backbone interact. energy: -2.328 local terms energy: -336.829534 where: bonds (distance) C4'-P energy: -66.534 bonds (distance) P-C4' energy: -65.371 flat angles C4'-P-C4' energy: -76.373 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -82.968 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1612.555669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.555669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.917037 (E_RNA) where: Base-Base interactions energy: -1147.602 where: short stacking energy: -502.154 Base-Backbone interact. energy: -0.709 local terms energy: -465.606397 where: bonds (distance) C4'-P energy: -79.612 bonds (distance) P-C4' energy: -77.309 flat angles C4'-P-C4' energy: -93.969 flat angles P-C4'-P energy: -70.286 tors. eta vs tors. theta energy: -144.431 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1584.518929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.518929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.605427 (E_RNA) where: Base-Base interactions energy: -1107.918 where: short stacking energy: -478.356 Base-Backbone interact. energy: -1.092 local terms energy: -476.595306 where: bonds (distance) C4'-P energy: -82.998 bonds (distance) P-C4' energy: -81.057 flat angles C4'-P-C4' energy: -96.819 flat angles P-C4'-P energy: -70.050 tors. eta vs tors. theta energy: -145.672 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1524.707893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.707893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.470496 (E_RNA) where: Base-Base interactions energy: -1087.032 where: short stacking energy: -476.458 Base-Backbone interact. energy: -0.043 local terms energy: -438.395434 where: bonds (distance) C4'-P energy: -69.277 bonds (distance) P-C4' energy: -58.141 flat angles C4'-P-C4' energy: -95.091 flat angles P-C4'-P energy: -71.451 tors. eta vs tors. theta energy: -144.436 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1477.448837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.448837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.553598 (E_RNA) where: Base-Base interactions energy: -1047.994 where: short stacking energy: -457.668 Base-Backbone interact. energy: 0.324 local terms energy: -430.883379 where: bonds (distance) C4'-P energy: -82.084 bonds (distance) P-C4' energy: -72.648 flat angles C4'-P-C4' energy: -81.329 flat angles P-C4'-P energy: -57.566 tors. eta vs tors. theta energy: -137.256 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1500.089121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.089121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.247467 (E_RNA) where: Base-Base interactions energy: -1070.619 where: short stacking energy: -474.491 Base-Backbone interact. energy: 0.806 local terms energy: -431.433545 where: bonds (distance) C4'-P energy: -76.581 bonds (distance) P-C4' energy: -75.866 flat angles C4'-P-C4' energy: -90.252 flat angles P-C4'-P energy: -50.713 tors. eta vs tors. theta energy: -138.021 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1432.158863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.158863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.492989 (E_RNA) where: Base-Base interactions energy: -1043.994 where: short stacking energy: -440.250 Base-Backbone interact. energy: -1.404 local terms energy: -388.094783 where: bonds (distance) C4'-P energy: -60.051 bonds (distance) P-C4' energy: -58.911 flat angles C4'-P-C4' energy: -84.858 flat angles P-C4'-P energy: -58.557 tors. eta vs tors. theta energy: -125.717 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1312.092121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.092121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.174450 (E_RNA) where: Base-Base interactions energy: -944.554 where: short stacking energy: -403.182 Base-Backbone interact. energy: -0.908 local terms energy: -368.712494 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -66.462 flat angles C4'-P-C4' energy: -83.942 flat angles P-C4'-P energy: -49.673 tors. eta vs tors. theta energy: -106.476 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1304.366198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.366198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.281286 (E_RNA) where: Base-Base interactions energy: -944.699 where: short stacking energy: -412.361 Base-Backbone interact. energy: -0.628 local terms energy: -360.953633 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -70.937 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -54.205 tors. eta vs tors. theta energy: -113.953 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1188.123157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.123157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.825494 (E_RNA) where: Base-Base interactions energy: -856.054 where: short stacking energy: -357.794 Base-Backbone interact. energy: -0.461 local terms energy: -332.310184 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -71.223 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -48.343 tors. eta vs tors. theta energy: -94.924 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1096.901226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.901226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.986568 (E_RNA) where: Base-Base interactions energy: -764.504 where: short stacking energy: -337.477 Base-Backbone interact. energy: -0.916 local terms energy: -333.566901 where: bonds (distance) C4'-P energy: -63.842 bonds (distance) P-C4' energy: -69.040 flat angles C4'-P-C4' energy: -71.942 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -97.603 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1611.642766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.642766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.813975 (E_RNA) where: Base-Base interactions energy: -1132.816 where: short stacking energy: -503.257 Base-Backbone interact. energy: -0.825 local terms energy: -479.172862 where: bonds (distance) C4'-P energy: -72.768 bonds (distance) P-C4' energy: -86.504 flat angles C4'-P-C4' energy: -100.008 flat angles P-C4'-P energy: -66.086 tors. eta vs tors. theta energy: -153.807 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1561.847324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.847324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.553862 (E_RNA) where: Base-Base interactions energy: -1116.544 where: short stacking energy: -478.112 Base-Backbone interact. energy: -1.130 local terms energy: -444.880067 where: bonds (distance) C4'-P energy: -79.031 bonds (distance) P-C4' energy: -78.392 flat angles C4'-P-C4' energy: -85.771 flat angles P-C4'-P energy: -58.799 tors. eta vs tors. theta energy: -142.886 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1553.686440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.686440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.388265 (E_RNA) where: Base-Base interactions energy: -1092.130 where: short stacking energy: -476.608 Base-Backbone interact. energy: -0.601 local terms energy: -462.656661 where: bonds (distance) C4'-P energy: -83.229 bonds (distance) P-C4' energy: -82.479 flat angles C4'-P-C4' energy: -89.950 flat angles P-C4'-P energy: -61.075 tors. eta vs tors. theta energy: -145.923 Dist. restrs. and SS energy: 1.702 (S_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: 212 Temperature: 1.050000 Total energy: -1460.905383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.905383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.525874 (E_RNA) where: Base-Base interactions energy: -1041.579 where: short stacking energy: -456.064 Base-Backbone interact. energy: -2.618 local terms energy: -418.329515 where: bonds (distance) C4'-P energy: -62.183 bonds (distance) P-C4' energy: -71.002 flat angles C4'-P-C4' energy: -90.182 flat angles P-C4'-P energy: -58.185 tors. eta vs tors. theta energy: -136.777 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1490.990016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.990016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.707597 (E_RNA) where: Base-Base interactions energy: -1070.223 where: short stacking energy: -452.276 Base-Backbone interact. energy: -0.554 local terms energy: -421.930525 where: bonds (distance) C4'-P energy: -63.760 bonds (distance) P-C4' energy: -68.426 flat angles C4'-P-C4' energy: -88.786 flat angles P-C4'-P energy: -60.821 tors. eta vs tors. theta energy: -140.138 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1440.184872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.184872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.483562 (E_RNA) where: Base-Base interactions energy: -1026.727 where: short stacking energy: -435.498 Base-Backbone interact. energy: 0.346 local terms energy: -416.102098 where: bonds (distance) C4'-P energy: -72.652 bonds (distance) P-C4' energy: -77.845 flat angles C4'-P-C4' energy: -87.540 flat angles P-C4'-P energy: -54.018 tors. eta vs tors. theta energy: -124.048 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1315.869172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.869172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.820236 (E_RNA) where: Base-Base interactions energy: -930.029 where: short stacking energy: -400.515 Base-Backbone interact. energy: -3.664 local terms energy: -385.127793 where: bonds (distance) C4'-P energy: -67.716 bonds (distance) P-C4' energy: -75.946 flat angles C4'-P-C4' energy: -77.500 flat angles P-C4'-P energy: -56.472 tors. eta vs tors. theta energy: -107.493 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1288.117014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.117014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.225761 (E_RNA) where: Base-Base interactions energy: -920.619 where: short stacking energy: -381.930 Base-Backbone interact. energy: -1.675 local terms energy: -367.931324 where: bonds (distance) C4'-P energy: -55.996 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -79.816 flat angles P-C4'-P energy: -53.900 tors. eta vs tors. theta energy: -114.980 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1207.440235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.440235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.067413 (E_RNA) where: Base-Base interactions energy: -853.580 where: short stacking energy: -366.595 Base-Backbone interact. energy: -0.570 local terms energy: -354.917155 where: bonds (distance) C4'-P energy: -64.041 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -77.948 flat angles P-C4'-P energy: -56.688 tors. eta vs tors. theta energy: -102.754 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1143.995830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.995830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.639832 (E_RNA) where: Base-Base interactions energy: -815.190 where: short stacking energy: -334.892 Base-Backbone interact. energy: 1.257 local terms energy: -331.706425 where: bonds (distance) C4'-P energy: -63.522 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -65.299 flat angles P-C4'-P energy: -57.805 tors. eta vs tors. theta energy: -90.011 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1602.487534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.487534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.377340 (E_RNA) where: Base-Base interactions energy: -1149.959 where: short stacking energy: -496.143 Base-Backbone interact. energy: -1.651 local terms energy: -451.766873 where: bonds (distance) C4'-P energy: -74.618 bonds (distance) P-C4' energy: -73.451 flat angles C4'-P-C4' energy: -91.075 flat angles P-C4'-P energy: -69.590 tors. eta vs tors. theta energy: -143.032 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1588.926200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.926200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.176567 (E_RNA) where: Base-Base interactions energy: -1124.811 where: short stacking energy: -488.571 Base-Backbone interact. energy: -3.395 local terms energy: -460.970747 where: bonds (distance) C4'-P energy: -74.765 bonds (distance) P-C4' energy: -76.460 flat angles C4'-P-C4' energy: -95.154 flat angles P-C4'-P energy: -66.308 tors. eta vs tors. theta energy: -148.284 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1533.799555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.799555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.085848 (E_RNA) where: Base-Base interactions energy: -1076.681 where: short stacking energy: -467.066 Base-Backbone interact. energy: -1.086 local terms energy: -457.317860 where: bonds (distance) C4'-P energy: -68.703 bonds (distance) P-C4' energy: -83.099 flat angles C4'-P-C4' energy: -99.102 flat angles P-C4'-P energy: -63.511 tors. eta vs tors. theta energy: -142.902 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1515.710716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.710716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.789086 (E_RNA) where: Base-Base interactions energy: -1091.389 where: short stacking energy: -453.102 Base-Backbone interact. energy: -0.481 local terms energy: -424.919376 where: bonds (distance) C4'-P energy: -71.496 bonds (distance) P-C4' energy: -80.317 flat angles C4'-P-C4' energy: -87.240 flat angles P-C4'-P energy: -46.432 tors. eta vs tors. theta energy: -139.435 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1420.924476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.924476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.231131 (E_RNA) where: Base-Base interactions energy: -1003.583 where: short stacking energy: -439.645 Base-Backbone interact. energy: -1.298 local terms energy: -418.350182 where: bonds (distance) C4'-P energy: -70.437 bonds (distance) P-C4' energy: -65.240 flat angles C4'-P-C4' energy: -89.186 flat angles P-C4'-P energy: -62.783 tors. eta vs tors. theta energy: -130.704 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1461.805318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.805318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.578602 (E_RNA) where: Base-Base interactions energy: -1052.378 where: short stacking energy: -438.555 Base-Backbone interact. energy: -0.612 local terms energy: -410.589196 where: bonds (distance) C4'-P energy: -72.322 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -84.494 flat angles P-C4'-P energy: -63.331 tors. eta vs tors. theta energy: -132.881 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1344.408690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.408690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.452543 (E_RNA) where: Base-Base interactions energy: -988.071 where: short stacking energy: -398.196 Base-Backbone interact. energy: -1.242 local terms energy: -357.139589 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -60.427 flat angles C4'-P-C4' energy: -81.277 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -122.169 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1341.000545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.000545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.511860 (E_RNA) where: Base-Base interactions energy: -972.069 where: short stacking energy: -401.767 Base-Backbone interact. energy: -0.760 local terms energy: -370.683016 where: bonds (distance) C4'-P energy: -74.136 bonds (distance) P-C4' energy: -66.427 flat angles C4'-P-C4' energy: -78.992 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -112.367 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1239.442566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.442566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.460398 (E_RNA) where: Base-Base interactions energy: -862.456 where: short stacking energy: -362.356 Base-Backbone interact. energy: -0.768 local terms energy: -377.237106 where: bonds (distance) C4'-P energy: -64.121 bonds (distance) P-C4' energy: -79.060 flat angles C4'-P-C4' energy: -76.475 flat angles P-C4'-P energy: -52.018 tors. eta vs tors. theta energy: -105.564 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1133.217648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.217648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.466990 (E_RNA) where: Base-Base interactions energy: -788.253 where: short stacking energy: -339.245 Base-Backbone interact. energy: 0.160 local terms energy: -346.374379 where: bonds (distance) C4'-P energy: -69.682 bonds (distance) P-C4' energy: -68.253 flat angles C4'-P-C4' energy: -71.688 flat angles P-C4'-P energy: -54.026 tors. eta vs tors. theta energy: -82.725 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1617.112720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.112720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.908497 (E_RNA) where: Base-Base interactions energy: -1141.993 where: short stacking energy: -520.473 Base-Backbone interact. energy: -0.998 local terms energy: -475.917997 where: bonds (distance) C4'-P energy: -74.211 bonds (distance) P-C4' energy: -78.480 flat angles C4'-P-C4' energy: -97.655 flat angles P-C4'-P energy: -72.227 tors. eta vs tors. theta energy: -153.346 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1575.477339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.477339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.136885 (E_RNA) where: Base-Base interactions energy: -1117.750 where: short stacking energy: -475.463 Base-Backbone interact. energy: -1.287 local terms energy: -458.099682 where: bonds (distance) C4'-P energy: -81.704 bonds (distance) P-C4' energy: -81.817 flat angles C4'-P-C4' energy: -86.127 flat angles P-C4'-P energy: -63.366 tors. eta vs tors. theta energy: -145.086 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1554.624363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.624363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.000048 (E_RNA) where: Base-Base interactions energy: -1108.118 where: short stacking energy: -475.515 Base-Backbone interact. energy: -0.833 local terms energy: -447.048660 where: bonds (distance) C4'-P energy: -70.997 bonds (distance) P-C4' energy: -70.293 flat angles C4'-P-C4' energy: -94.978 flat angles P-C4'-P energy: -67.501 tors. eta vs tors. theta energy: -143.280 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1527.214967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.214967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.157450 (E_RNA) where: Base-Base interactions energy: -1071.236 where: short stacking energy: -468.952 Base-Backbone interact. energy: -0.375 local terms energy: -457.545811 where: bonds (distance) C4'-P energy: -78.361 bonds (distance) P-C4' energy: -77.452 flat angles C4'-P-C4' energy: -96.841 flat angles P-C4'-P energy: -64.922 tors. eta vs tors. theta energy: -139.970 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1495.461050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.461050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.344739 (E_RNA) where: Base-Base interactions energy: -1074.762 where: short stacking energy: -450.171 Base-Backbone interact. energy: -0.653 local terms energy: -421.930048 where: bonds (distance) C4'-P energy: -78.663 bonds (distance) P-C4' energy: -77.801 flat angles C4'-P-C4' energy: -80.225 flat angles P-C4'-P energy: -54.230 tors. eta vs tors. theta energy: -131.010 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1427.863409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.863409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.584075 (E_RNA) where: Base-Base interactions energy: -1023.252 where: short stacking energy: -458.386 Base-Backbone interact. energy: -0.554 local terms energy: -404.777394 where: bonds (distance) C4'-P energy: -69.783 bonds (distance) P-C4' energy: -71.515 flat angles C4'-P-C4' energy: -76.815 flat angles P-C4'-P energy: -54.491 tors. eta vs tors. theta energy: -132.174 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1374.792424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.792424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.677560 (E_RNA) where: Base-Base interactions energy: -995.821 where: short stacking energy: -420.176 Base-Backbone interact. energy: 2.526 local terms energy: -383.382420 where: bonds (distance) C4'-P energy: -58.946 bonds (distance) P-C4' energy: -68.404 flat angles C4'-P-C4' energy: -84.456 flat angles P-C4'-P energy: -50.737 tors. eta vs tors. theta energy: -120.839 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1289.370467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.370467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.504511 (E_RNA) where: Base-Base interactions energy: -935.283 where: short stacking energy: -393.934 Base-Backbone interact. energy: -1.222 local terms energy: -354.999107 where: bonds (distance) C4'-P energy: -71.812 bonds (distance) P-C4' energy: -66.774 flat angles C4'-P-C4' energy: -68.682 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -111.754 Dist. restrs. and SS energy: 2.134 (S_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: 214 Temperature: 1.300000 Total energy: -1281.169158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.169158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.059276 (E_RNA) where: Base-Base interactions energy: -911.209 where: short stacking energy: -417.257 Base-Backbone interact. energy: -0.503 local terms energy: -372.347277 where: bonds (distance) C4'-P energy: -61.172 bonds (distance) P-C4' energy: -70.958 flat angles C4'-P-C4' energy: -73.709 flat angles P-C4'-P energy: -53.364 tors. eta vs tors. theta energy: -113.144 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1140.450468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.450468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.753766 (E_RNA) where: Base-Base interactions energy: -792.240 where: short stacking energy: -341.587 Base-Backbone interact. energy: -1.680 local terms energy: -347.833668 where: bonds (distance) C4'-P energy: -68.911 bonds (distance) P-C4' energy: -67.786 flat angles C4'-P-C4' energy: -72.542 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -96.928 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1620.726428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.726428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.869009 (E_RNA) where: Base-Base interactions energy: -1139.869 where: short stacking energy: -505.765 Base-Backbone interact. energy: -1.886 local terms energy: -481.113994 where: bonds (distance) C4'-P energy: -89.383 bonds (distance) P-C4' energy: -80.266 flat angles C4'-P-C4' energy: -96.837 flat angles P-C4'-P energy: -65.642 tors. eta vs tors. theta energy: -148.987 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1582.746994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.746994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.923324 (E_RNA) where: Base-Base interactions energy: -1118.090 where: short stacking energy: -481.211 Base-Backbone interact. energy: -0.162 local terms energy: -466.671560 where: bonds (distance) C4'-P energy: -86.081 bonds (distance) P-C4' energy: -74.617 flat angles C4'-P-C4' energy: -98.662 flat angles P-C4'-P energy: -61.778 tors. eta vs tors. theta energy: -145.533 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1565.038165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.038165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.518026 (E_RNA) where: Base-Base interactions energy: -1138.262 where: short stacking energy: -481.854 Base-Backbone interact. energy: -1.692 local terms energy: -426.564132 where: bonds (distance) C4'-P energy: -73.976 bonds (distance) P-C4' energy: -71.296 flat angles C4'-P-C4' energy: -87.000 flat angles P-C4'-P energy: -53.933 tors. eta vs tors. theta energy: -140.359 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1508.158777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.158777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.494174 (E_RNA) where: Base-Base interactions energy: -1086.484 where: short stacking energy: -455.096 Base-Backbone interact. energy: -2.645 local terms energy: -422.365089 where: bonds (distance) C4'-P energy: -76.451 bonds (distance) P-C4' energy: -66.561 flat angles C4'-P-C4' energy: -97.515 flat angles P-C4'-P energy: -48.137 tors. eta vs tors. theta energy: -133.701 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1491.138997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.138997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.450577 (E_RNA) where: Base-Base interactions energy: -1049.328 where: short stacking energy: -456.318 Base-Backbone interact. energy: -0.155 local terms energy: -443.967653 where: bonds (distance) C4'-P energy: -66.052 bonds (distance) P-C4' energy: -83.893 flat angles C4'-P-C4' energy: -87.861 flat angles P-C4'-P energy: -64.462 tors. eta vs tors. theta energy: -141.700 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1430.606957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.606957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.622627 (E_RNA) where: Base-Base interactions energy: -1025.614 where: short stacking energy: -450.704 Base-Backbone interact. energy: -1.136 local terms energy: -404.873145 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -66.039 flat angles C4'-P-C4' energy: -98.226 flat angles P-C4'-P energy: -58.810 tors. eta vs tors. theta energy: -132.255 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1338.233955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.233955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.518711 (E_RNA) where: Base-Base interactions energy: -962.976 where: short stacking energy: -406.510 Base-Backbone interact. energy: -0.976 local terms energy: -375.566524 where: bonds (distance) C4'-P energy: -70.036 bonds (distance) P-C4' energy: -65.266 flat angles C4'-P-C4' energy: -74.406 flat angles P-C4'-P energy: -43.718 tors. eta vs tors. theta energy: -122.141 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1325.174788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.174788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.806424 (E_RNA) where: Base-Base interactions energy: -966.336 where: short stacking energy: -399.814 Base-Backbone interact. energy: -0.461 local terms energy: -362.008971 where: bonds (distance) C4'-P energy: -65.125 bonds (distance) P-C4' energy: -57.756 flat angles C4'-P-C4' energy: -72.531 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -127.252 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1280.444093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.444093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.816274 (E_RNA) where: Base-Base interactions energy: -928.411 where: short stacking energy: -406.406 Base-Backbone interact. energy: 0.470 local terms energy: -353.875788 where: bonds (distance) C4'-P energy: -67.083 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -76.227 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -115.176 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1109.112797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.112797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.164520 (E_RNA) where: Base-Base interactions energy: -791.672 where: short stacking energy: -327.163 Base-Backbone interact. energy: 3.034 local terms energy: -321.526540 where: bonds (distance) C4'-P energy: -64.865 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -61.101 flat angles P-C4'-P energy: -55.098 tors. eta vs tors. theta energy: -84.837 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1614.932948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.932948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.750633 (E_RNA) where: Base-Base interactions energy: -1151.495 where: short stacking energy: -498.767 Base-Backbone interact. energy: -0.639 local terms energy: -464.616733 where: bonds (distance) C4'-P energy: -83.069 bonds (distance) P-C4' energy: -79.110 flat angles C4'-P-C4' energy: -94.647 flat angles P-C4'-P energy: -58.455 tors. eta vs tors. theta energy: -149.336 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1583.329810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.329810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.990198 (E_RNA) where: Base-Base interactions energy: -1130.472 where: short stacking energy: -498.717 Base-Backbone interact. energy: -1.368 local terms energy: -453.150246 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -77.512 flat angles C4'-P-C4' energy: -93.023 flat angles P-C4'-P energy: -69.371 tors. eta vs tors. theta energy: -149.144 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1537.582799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.582799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.445915 (E_RNA) where: Base-Base interactions energy: -1120.588 where: short stacking energy: -456.118 Base-Backbone interact. energy: -0.727 local terms energy: -417.130727 where: bonds (distance) C4'-P energy: -74.438 bonds (distance) P-C4' energy: -66.176 flat angles C4'-P-C4' energy: -86.383 flat angles P-C4'-P energy: -58.787 tors. eta vs tors. theta energy: -131.347 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1519.084865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.084865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.461146 (E_RNA) where: Base-Base interactions energy: -1077.892 where: short stacking energy: -459.691 Base-Backbone interact. energy: 0.439 local terms energy: -443.008836 where: bonds (distance) C4'-P energy: -80.719 bonds (distance) P-C4' energy: -74.090 flat angles C4'-P-C4' energy: -87.780 flat angles P-C4'-P energy: -57.988 tors. eta vs tors. theta energy: -142.433 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1473.156686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.156686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.251370 (E_RNA) where: Base-Base interactions energy: -1043.986 where: short stacking energy: -450.603 Base-Backbone interact. energy: 5.467 local terms energy: -435.732403 where: bonds (distance) C4'-P energy: -75.153 bonds (distance) P-C4' energy: -81.128 flat angles C4'-P-C4' energy: -81.159 flat angles P-C4'-P energy: -61.671 tors. eta vs tors. theta energy: -136.622 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1355.516999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.516999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.518820 (E_RNA) where: Base-Base interactions energy: -973.509 where: short stacking energy: -415.273 Base-Backbone interact. energy: -1.130 local terms energy: -381.879316 where: bonds (distance) C4'-P energy: -68.382 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -86.200 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -123.600 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1381.931816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.931816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.701880 (E_RNA) where: Base-Base interactions energy: -955.867 where: short stacking energy: -418.211 Base-Backbone interact. energy: 0.025 local terms energy: -427.860568 where: bonds (distance) C4'-P energy: -68.501 bonds (distance) P-C4' energy: -85.142 flat angles C4'-P-C4' energy: -78.511 flat angles P-C4'-P energy: -62.431 tors. eta vs tors. theta energy: -133.276 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1292.614990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.614990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.296936 (E_RNA) where: Base-Base interactions energy: -912.691 where: short stacking energy: -391.677 Base-Backbone interact. energy: -1.058 local terms energy: -379.547646 where: bonds (distance) C4'-P energy: -63.149 bonds (distance) P-C4' energy: -59.487 flat angles C4'-P-C4' energy: -84.417 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -120.157 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1285.566469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.566469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.230347 (E_RNA) where: Base-Base interactions energy: -907.154 where: short stacking energy: -376.252 Base-Backbone interact. energy: -0.209 local terms energy: -380.867305 where: bonds (distance) C4'-P energy: -65.894 bonds (distance) P-C4' energy: -76.424 flat angles C4'-P-C4' energy: -81.781 flat angles P-C4'-P energy: -47.962 tors. eta vs tors. theta energy: -108.807 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1121.078194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.078194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.836824 (E_RNA) where: Base-Base interactions energy: -786.350 where: short stacking energy: -333.158 Base-Backbone interact. energy: -1.163 local terms energy: -334.324167 where: bonds (distance) C4'-P energy: -60.663 bonds (distance) P-C4' energy: -66.627 flat angles C4'-P-C4' energy: -70.615 flat angles P-C4'-P energy: -55.871 tors. eta vs tors. theta energy: -80.548 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1613.085913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.085913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.087495 (E_RNA) where: Base-Base interactions energy: -1139.485 where: short stacking energy: -499.452 Base-Backbone interact. energy: -0.692 local terms energy: -473.910116 where: bonds (distance) C4'-P energy: -80.787 bonds (distance) P-C4' energy: -83.196 flat angles C4'-P-C4' energy: -90.264 flat angles P-C4'-P energy: -71.937 tors. eta vs tors. theta energy: -147.726 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1584.798772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.798772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.500950 (E_RNA) where: Base-Base interactions energy: -1121.661 where: short stacking energy: -463.707 Base-Backbone interact. energy: -1.870 local terms energy: -461.970134 where: bonds (distance) C4'-P energy: -88.526 bonds (distance) P-C4' energy: -90.722 flat angles C4'-P-C4' energy: -87.755 flat angles P-C4'-P energy: -64.375 tors. eta vs tors. theta energy: -130.592 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1548.948096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.948096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.128642 (E_RNA) where: Base-Base interactions energy: -1089.068 where: short stacking energy: -472.742 Base-Backbone interact. energy: -0.021 local terms energy: -461.039982 where: bonds (distance) C4'-P energy: -75.681 bonds (distance) P-C4' energy: -70.864 flat angles C4'-P-C4' energy: -97.351 flat angles P-C4'-P energy: -67.356 tors. eta vs tors. theta energy: -149.787 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1508.428936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.428936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.690560 (E_RNA) where: Base-Base interactions energy: -1054.078 where: short stacking energy: -448.742 Base-Backbone interact. energy: -1.893 local terms energy: -453.719678 where: bonds (distance) C4'-P energy: -81.449 bonds (distance) P-C4' energy: -83.906 flat angles C4'-P-C4' energy: -82.550 flat angles P-C4'-P energy: -58.977 tors. eta vs tors. theta energy: -146.839 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1423.268820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.268820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.398590 (E_RNA) where: Base-Base interactions energy: -1016.078 where: short stacking energy: -427.429 Base-Backbone interact. energy: -1.600 local terms energy: -407.720583 where: bonds (distance) C4'-P energy: -67.077 bonds (distance) P-C4' energy: -72.498 flat angles C4'-P-C4' energy: -88.239 flat angles P-C4'-P energy: -61.105 tors. eta vs tors. theta energy: -118.802 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1383.610502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.610502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.383895 (E_RNA) where: Base-Base interactions energy: -1001.417 where: short stacking energy: -418.016 Base-Backbone interact. energy: -0.513 local terms energy: -383.453954 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -74.527 flat angles C4'-P-C4' energy: -83.857 flat angles P-C4'-P energy: -46.671 tors. eta vs tors. theta energy: -124.115 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1348.764552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.764552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.162405 (E_RNA) where: Base-Base interactions energy: -970.917 where: short stacking energy: -417.371 Base-Backbone interact. energy: -0.837 local terms energy: -377.409199 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -68.272 flat angles C4'-P-C4' energy: -74.798 flat angles P-C4'-P energy: -61.729 tors. eta vs tors. theta energy: -122.075 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1294.665174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.665174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.068553 (E_RNA) where: Base-Base interactions energy: -923.998 where: short stacking energy: -396.244 Base-Backbone interact. energy: -1.100 local terms energy: -371.970832 where: bonds (distance) C4'-P energy: -58.462 bonds (distance) P-C4' energy: -71.625 flat angles C4'-P-C4' energy: -83.664 flat angles P-C4'-P energy: -49.826 tors. eta vs tors. theta energy: -108.394 Dist. restrs. and SS energy: 2.403 (S_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: 217 Temperature: 1.300000 Total energy: -1281.081308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.081308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.675010 (E_RNA) where: Base-Base interactions energy: -919.960 where: short stacking energy: -382.438 Base-Backbone interact. energy: -1.572 local terms energy: -362.143104 where: bonds (distance) C4'-P energy: -62.579 bonds (distance) P-C4' energy: -69.349 flat angles C4'-P-C4' energy: -76.871 flat angles P-C4'-P energy: -41.449 tors. eta vs tors. theta energy: -111.894 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1113.342048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.342048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.825264 (E_RNA) where: Base-Base interactions energy: -765.290 where: short stacking energy: -314.489 Base-Backbone interact. energy: 0.401 local terms energy: -348.936446 where: bonds (distance) C4'-P energy: -62.484 bonds (distance) P-C4' energy: -67.785 flat angles C4'-P-C4' energy: -75.190 flat angles P-C4'-P energy: -53.808 tors. eta vs tors. theta energy: -89.670 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1618.325432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.325432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.651009 (E_RNA) where: Base-Base interactions energy: -1139.896 where: short stacking energy: -508.893 Base-Backbone interact. energy: -1.474 local terms energy: -478.281500 where: bonds (distance) C4'-P energy: -78.711 bonds (distance) P-C4' energy: -83.364 flat angles C4'-P-C4' energy: -98.511 flat angles P-C4'-P energy: -66.611 tors. eta vs tors. theta energy: -151.085 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1577.305517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.305517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.725968 (E_RNA) where: Base-Base interactions energy: -1128.935 where: short stacking energy: -464.060 Base-Backbone interact. energy: -2.626 local terms energy: -446.164991 where: bonds (distance) C4'-P energy: -75.251 bonds (distance) P-C4' energy: -78.302 flat angles C4'-P-C4' energy: -92.952 flat angles P-C4'-P energy: -63.098 tors. eta vs tors. theta energy: -136.563 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1547.638347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.638347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.586197 (E_RNA) where: Base-Base interactions energy: -1096.136 where: short stacking energy: -496.142 Base-Backbone interact. energy: -2.119 local terms energy: -451.330584 where: bonds (distance) C4'-P energy: -64.102 bonds (distance) P-C4' energy: -69.902 flat angles C4'-P-C4' energy: -94.859 flat angles P-C4'-P energy: -70.933 tors. eta vs tors. theta energy: -151.534 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1540.776758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.776758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.412664 (E_RNA) where: Base-Base interactions energy: -1084.621 where: short stacking energy: -475.941 Base-Backbone interact. energy: -0.136 local terms energy: -456.655529 where: bonds (distance) C4'-P energy: -73.829 bonds (distance) P-C4' energy: -82.727 flat angles C4'-P-C4' energy: -94.038 flat angles P-C4'-P energy: -66.250 tors. eta vs tors. theta energy: -139.811 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1427.860755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.860755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.055886 (E_RNA) where: Base-Base interactions energy: -1012.228 where: short stacking energy: -463.634 Base-Backbone interact. energy: -0.853 local terms energy: -415.974891 where: bonds (distance) C4'-P energy: -60.678 bonds (distance) P-C4' energy: -67.737 flat angles C4'-P-C4' energy: -90.885 flat angles P-C4'-P energy: -60.926 tors. eta vs tors. theta energy: -135.749 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1382.684056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.684056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.804408 (E_RNA) where: Base-Base interactions energy: -983.521 where: short stacking energy: -403.521 Base-Backbone interact. energy: -1.025 local terms energy: -399.258839 where: bonds (distance) C4'-P energy: -68.552 bonds (distance) P-C4' energy: -59.252 flat angles C4'-P-C4' energy: -85.901 flat angles P-C4'-P energy: -60.786 tors. eta vs tors. theta energy: -124.768 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1371.635731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.635731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.587834 (E_RNA) where: Base-Base interactions energy: -966.557 where: short stacking energy: -406.751 Base-Backbone interact. energy: 0.115 local terms energy: -407.146401 where: bonds (distance) C4'-P energy: -74.445 bonds (distance) P-C4' energy: -70.809 flat angles C4'-P-C4' energy: -83.216 flat angles P-C4'-P energy: -62.342 tors. eta vs tors. theta energy: -116.334 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1297.159291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.159291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.551006 (E_RNA) where: Base-Base interactions energy: -909.345 where: short stacking energy: -412.334 Base-Backbone interact. energy: 1.507 local terms energy: -389.712736 where: bonds (distance) C4'-P energy: -75.616 bonds (distance) P-C4' energy: -74.626 flat angles C4'-P-C4' energy: -75.117 flat angles P-C4'-P energy: -57.128 tors. eta vs tors. theta energy: -107.225 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1280.028517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.028517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.324842 (E_RNA) where: Base-Base interactions energy: -938.608 where: short stacking energy: -365.801 Base-Backbone interact. energy: 2.375 local terms energy: -346.092637 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -72.752 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -104.682 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1108.100306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.100306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.811507 (E_RNA) where: Base-Base interactions energy: -782.713 where: short stacking energy: -334.160 Base-Backbone interact. energy: -0.783 local terms energy: -325.315693 where: bonds (distance) C4'-P energy: -70.881 bonds (distance) P-C4' energy: -58.143 flat angles C4'-P-C4' energy: -67.090 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -88.863 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1603.653496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.653496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.664455 (E_RNA) where: Base-Base interactions energy: -1141.286 where: short stacking energy: -493.249 Base-Backbone interact. energy: -0.435 local terms energy: -462.943328 where: bonds (distance) C4'-P energy: -85.308 bonds (distance) P-C4' energy: -70.594 flat angles C4'-P-C4' energy: -89.192 flat angles P-C4'-P energy: -69.739 tors. eta vs tors. theta energy: -148.111 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1581.198148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.198148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.944004 (E_RNA) where: Base-Base interactions energy: -1141.633 where: short stacking energy: -482.747 Base-Backbone interact. energy: -1.548 local terms energy: -438.762806 where: bonds (distance) C4'-P energy: -68.156 bonds (distance) P-C4' energy: -70.349 flat angles C4'-P-C4' energy: -97.896 flat angles P-C4'-P energy: -69.340 tors. eta vs tors. theta energy: -133.022 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1554.669071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.669071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.071681 (E_RNA) where: Base-Base interactions energy: -1094.460 where: short stacking energy: -474.053 Base-Backbone interact. energy: -2.540 local terms energy: -459.071789 where: bonds (distance) C4'-P energy: -74.088 bonds (distance) P-C4' energy: -79.325 flat angles C4'-P-C4' energy: -89.315 flat angles P-C4'-P energy: -68.161 tors. eta vs tors. theta energy: -148.183 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1503.539851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.539851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.016593 (E_RNA) where: Base-Base interactions energy: -1070.974 where: short stacking energy: -466.119 Base-Backbone interact. energy: -0.637 local terms energy: -433.404852 where: bonds (distance) C4'-P energy: -70.016 bonds (distance) P-C4' energy: -75.032 flat angles C4'-P-C4' energy: -83.688 flat angles P-C4'-P energy: -60.075 tors. eta vs tors. theta energy: -144.594 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1435.790340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.790340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.095667 (E_RNA) where: Base-Base interactions energy: -1025.465 where: short stacking energy: -438.803 Base-Backbone interact. energy: -1.483 local terms energy: -410.147564 where: bonds (distance) C4'-P energy: -79.412 bonds (distance) P-C4' energy: -62.576 flat angles C4'-P-C4' energy: -81.873 flat angles P-C4'-P energy: -54.401 tors. eta vs tors. theta energy: -131.885 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1433.534142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.534142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.101617 (E_RNA) where: Base-Base interactions energy: -1029.503 where: short stacking energy: -425.669 Base-Backbone interact. energy: -1.835 local terms energy: -403.763543 where: bonds (distance) C4'-P energy: -64.285 bonds (distance) P-C4' energy: -84.170 flat angles C4'-P-C4' energy: -77.874 flat angles P-C4'-P energy: -50.557 tors. eta vs tors. theta energy: -126.878 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1330.345068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.345068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.305075 (E_RNA) where: Base-Base interactions energy: -939.093 where: short stacking energy: -411.005 Base-Backbone interact. energy: 2.870 local terms energy: -395.082470 where: bonds (distance) C4'-P energy: -71.879 bonds (distance) P-C4' energy: -67.775 flat angles C4'-P-C4' energy: -88.663 flat angles P-C4'-P energy: -54.924 tors. eta vs tors. theta energy: -111.841 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1294.384124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.384124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.524810 (E_RNA) where: Base-Base interactions energy: -915.052 where: short stacking energy: -385.472 Base-Backbone interact. energy: -1.232 local terms energy: -379.241299 where: bonds (distance) C4'-P energy: -71.146 bonds (distance) P-C4' energy: -67.210 flat angles C4'-P-C4' energy: -72.813 flat angles P-C4'-P energy: -58.317 tors. eta vs tors. theta energy: -109.755 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1263.943944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.943944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.184174 (E_RNA) where: Base-Base interactions energy: -904.719 where: short stacking energy: -365.930 Base-Backbone interact. energy: -0.863 local terms energy: -358.601785 where: bonds (distance) C4'-P energy: -69.849 bonds (distance) P-C4' energy: -65.221 flat angles C4'-P-C4' energy: -68.469 flat angles P-C4'-P energy: -55.305 tors. eta vs tors. theta energy: -99.758 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1131.317951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.317951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.287583 (E_RNA) where: Base-Base interactions energy: -796.750 where: short stacking energy: -340.196 Base-Backbone interact. energy: -2.236 local terms energy: -334.302473 where: bonds (distance) C4'-P energy: -58.033 bonds (distance) P-C4' energy: -63.779 flat angles C4'-P-C4' energy: -77.900 flat angles P-C4'-P energy: -52.256 tors. eta vs tors. theta energy: -82.335 Dist. restrs. and SS energy: 1.970 (S_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: 220 Temperature: 0.900000 Total energy: -1612.157665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.157665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.389014 (E_RNA) where: Base-Base interactions energy: -1167.157 where: short stacking energy: -484.394 Base-Backbone interact. energy: -1.562 local terms energy: -443.670194 where: bonds (distance) C4'-P energy: -70.394 bonds (distance) P-C4' energy: -78.733 flat angles C4'-P-C4' energy: -90.435 flat angles P-C4'-P energy: -67.695 tors. eta vs tors. theta energy: -136.413 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1589.660623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.660623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.430360 (E_RNA) where: Base-Base interactions energy: -1102.544 where: short stacking energy: -495.662 Base-Backbone interact. energy: -2.850 local terms energy: -486.036453 where: bonds (distance) C4'-P energy: -82.417 bonds (distance) P-C4' energy: -88.637 flat angles C4'-P-C4' energy: -93.460 flat angles P-C4'-P energy: -68.142 tors. eta vs tors. theta energy: -153.381 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1542.420607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.420607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.187197 (E_RNA) where: Base-Base interactions energy: -1099.701 where: short stacking energy: -474.788 Base-Backbone interact. energy: -0.725 local terms energy: -443.760897 where: bonds (distance) C4'-P energy: -67.235 bonds (distance) P-C4' energy: -80.729 flat angles C4'-P-C4' energy: -93.904 flat angles P-C4'-P energy: -57.686 tors. eta vs tors. theta energy: -144.206 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1505.137729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.137729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.788176 (E_RNA) where: Base-Base interactions energy: -1054.553 where: short stacking energy: -462.303 Base-Backbone interact. energy: -1.207 local terms energy: -450.028091 where: bonds (distance) C4'-P energy: -73.662 bonds (distance) P-C4' energy: -74.777 flat angles C4'-P-C4' energy: -91.799 flat angles P-C4'-P energy: -68.878 tors. eta vs tors. theta energy: -140.912 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1465.332255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.332255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.966743 (E_RNA) where: Base-Base interactions energy: -1059.231 where: short stacking energy: -454.843 Base-Backbone interact. energy: -1.840 local terms energy: -404.895060 where: bonds (distance) C4'-P energy: -56.019 bonds (distance) P-C4' energy: -79.180 flat angles C4'-P-C4' energy: -83.454 flat angles P-C4'-P energy: -48.308 tors. eta vs tors. theta energy: -137.934 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1410.725583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.725583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.984906 (E_RNA) where: Base-Base interactions energy: -1018.830 where: short stacking energy: -441.186 Base-Backbone interact. energy: -1.231 local terms energy: -392.923981 where: bonds (distance) C4'-P energy: -60.573 bonds (distance) P-C4' energy: -70.293 flat angles C4'-P-C4' energy: -82.218 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -136.486 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1343.768902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.768902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.271037 (E_RNA) where: Base-Base interactions energy: -965.503 where: short stacking energy: -423.421 Base-Backbone interact. energy: -0.206 local terms energy: -378.562205 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -71.447 flat angles C4'-P-C4' energy: -82.295 flat angles P-C4'-P energy: -46.969 tors. eta vs tors. theta energy: -124.838 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1316.287865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.287865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.574183 (E_RNA) where: Base-Base interactions energy: -929.311 where: short stacking energy: -397.192 Base-Backbone interact. energy: -0.450 local terms energy: -387.813178 where: bonds (distance) C4'-P energy: -60.038 bonds (distance) P-C4' energy: -65.264 flat angles C4'-P-C4' energy: -86.033 flat angles P-C4'-P energy: -57.986 tors. eta vs tors. theta energy: -118.492 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1284.717381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.717381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.116002 (E_RNA) where: Base-Base interactions energy: -902.422 where: short stacking energy: -391.397 Base-Backbone interact. energy: -1.362 local terms energy: -382.332296 where: bonds (distance) C4'-P energy: -72.555 bonds (distance) P-C4' energy: -60.463 flat angles C4'-P-C4' energy: -81.042 flat angles P-C4'-P energy: -46.939 tors. eta vs tors. theta energy: -121.333 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1123.702893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.702893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.672674 (E_RNA) where: Base-Base interactions energy: -816.097 where: short stacking energy: -318.385 Base-Backbone interact. energy: 0.553 local terms energy: -309.128186 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -65.373 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -47.826 tors. eta vs tors. theta energy: -83.654 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1586.865237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.865237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.496588 (E_RNA) where: Base-Base interactions energy: -1131.582 where: short stacking energy: -456.776 Base-Backbone interact. energy: -2.056 local terms energy: -453.858110 where: bonds (distance) C4'-P energy: -81.710 bonds (distance) P-C4' energy: -84.659 flat angles C4'-P-C4' energy: -93.127 flat angles P-C4'-P energy: -58.518 tors. eta vs tors. theta energy: -135.845 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1583.420586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.420586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.315651 (E_RNA) where: Base-Base interactions energy: -1125.225 where: short stacking energy: -482.314 Base-Backbone interact. energy: -1.163 local terms energy: -457.928317 where: bonds (distance) C4'-P energy: -76.823 bonds (distance) P-C4' energy: -75.332 flat angles C4'-P-C4' energy: -91.946 flat angles P-C4'-P energy: -66.133 tors. eta vs tors. theta energy: -147.694 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1516.728243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.728243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.209631 (E_RNA) where: Base-Base interactions energy: -1074.355 where: short stacking energy: -452.508 Base-Backbone interact. energy: -1.476 local terms energy: -442.378837 where: bonds (distance) C4'-P energy: -74.046 bonds (distance) P-C4' energy: -80.093 flat angles C4'-P-C4' energy: -93.177 flat angles P-C4'-P energy: -52.271 tors. eta vs tors. theta energy: -142.792 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1545.654838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.654838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.952626 (E_RNA) where: Base-Base interactions energy: -1099.430 where: short stacking energy: -468.622 Base-Backbone interact. energy: -2.195 local terms energy: -445.327853 where: bonds (distance) C4'-P energy: -57.989 bonds (distance) P-C4' energy: -89.037 flat angles C4'-P-C4' energy: -94.987 flat angles P-C4'-P energy: -58.921 tors. eta vs tors. theta energy: -144.393 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1418.345159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.345159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.366894 (E_RNA) where: Base-Base interactions energy: -980.798 where: short stacking energy: -409.775 Base-Backbone interact. energy: -0.514 local terms energy: -439.054556 where: bonds (distance) C4'-P energy: -67.084 bonds (distance) P-C4' energy: -81.818 flat angles C4'-P-C4' energy: -88.948 flat angles P-C4'-P energy: -70.078 tors. eta vs tors. theta energy: -131.126 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1422.930597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.930597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.384487 (E_RNA) where: Base-Base interactions energy: -1024.311 where: short stacking energy: -432.354 Base-Backbone interact. energy: -2.974 local terms energy: -397.099817 where: bonds (distance) C4'-P energy: -61.395 bonds (distance) P-C4' energy: -76.705 flat angles C4'-P-C4' energy: -87.893 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -131.136 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1327.009081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.009081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.751458 (E_RNA) where: Base-Base interactions energy: -944.538 where: short stacking energy: -415.421 Base-Backbone interact. energy: 0.178 local terms energy: -383.391199 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -67.973 flat angles C4'-P-C4' energy: -90.630 flat angles P-C4'-P energy: -52.070 tors. eta vs tors. theta energy: -122.095 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1311.984929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.984929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.717557 (E_RNA) where: Base-Base interactions energy: -929.512 where: short stacking energy: -408.805 Base-Backbone interact. energy: -0.487 local terms energy: -384.718767 where: bonds (distance) C4'-P energy: -67.800 bonds (distance) P-C4' energy: -73.044 flat angles C4'-P-C4' energy: -87.196 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -120.280 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1269.204569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.204569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.031335 (E_RNA) where: Base-Base interactions energy: -882.021 where: short stacking energy: -383.099 Base-Backbone interact. energy: -1.451 local terms energy: -386.559939 where: bonds (distance) C4'-P energy: -70.580 bonds (distance) P-C4' energy: -71.925 flat angles C4'-P-C4' energy: -83.935 flat angles P-C4'-P energy: -47.533 tors. eta vs tors. theta energy: -112.587 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1116.062820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.062820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.652870 (E_RNA) where: Base-Base interactions energy: -777.442 where: short stacking energy: -350.309 Base-Backbone interact. energy: 0.800 local terms energy: -342.011044 where: bonds (distance) C4'-P energy: -72.254 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -75.695 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -95.360 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1604.064385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.064385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.072213 (E_RNA) where: Base-Base interactions energy: -1134.181 where: short stacking energy: -490.941 Base-Backbone interact. energy: -1.288 local terms energy: -471.602723 where: bonds (distance) C4'-P energy: -73.434 bonds (distance) P-C4' energy: -80.088 flat angles C4'-P-C4' energy: -98.658 flat angles P-C4'-P energy: -72.069 tors. eta vs tors. theta energy: -147.353 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1578.984619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.984619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.717149 (E_RNA) where: Base-Base interactions energy: -1139.017 where: short stacking energy: -455.084 Base-Backbone interact. energy: -1.336 local terms energy: -439.363662 where: bonds (distance) C4'-P energy: -76.918 bonds (distance) P-C4' energy: -70.562 flat angles C4'-P-C4' energy: -96.477 flat angles P-C4'-P energy: -64.677 tors. eta vs tors. theta energy: -130.729 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1562.549974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.549974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.278021 (E_RNA) where: Base-Base interactions energy: -1104.776 where: short stacking energy: -484.560 Base-Backbone interact. energy: -2.205 local terms energy: -457.297069 where: bonds (distance) C4'-P energy: -78.628 bonds (distance) P-C4' energy: -75.696 flat angles C4'-P-C4' energy: -87.356 flat angles P-C4'-P energy: -62.540 tors. eta vs tors. theta energy: -153.077 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1511.551351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.551351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.144581 (E_RNA) where: Base-Base interactions energy: -1079.146 where: short stacking energy: -476.107 Base-Backbone interact. energy: 0.444 local terms energy: -434.442457 where: bonds (distance) C4'-P energy: -74.044 bonds (distance) P-C4' energy: -73.661 flat angles C4'-P-C4' energy: -88.920 flat angles P-C4'-P energy: -55.946 tors. eta vs tors. theta energy: -141.870 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1390.523035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.523035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.159962 (E_RNA) where: Base-Base interactions energy: -985.157 where: short stacking energy: -435.788 Base-Backbone interact. energy: -0.639 local terms energy: -406.364022 where: bonds (distance) C4'-P energy: -82.596 bonds (distance) P-C4' energy: -63.811 flat angles C4'-P-C4' energy: -80.094 flat angles P-C4'-P energy: -53.117 tors. eta vs tors. theta energy: -126.746 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1429.964645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.964645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.292665 (E_RNA) where: Base-Base interactions energy: -1010.080 where: short stacking energy: -414.487 Base-Backbone interact. energy: -1.328 local terms energy: -419.885110 where: bonds (distance) C4'-P energy: -66.271 bonds (distance) P-C4' energy: -83.800 flat angles C4'-P-C4' energy: -87.050 flat angles P-C4'-P energy: -61.062 tors. eta vs tors. theta energy: -121.702 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1326.961011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.961011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.443840 (E_RNA) where: Base-Base interactions energy: -948.942 where: short stacking energy: -391.069 Base-Backbone interact. energy: -1.457 local terms energy: -378.045333 where: bonds (distance) C4'-P energy: -66.649 bonds (distance) P-C4' energy: -61.170 flat angles C4'-P-C4' energy: -81.964 flat angles P-C4'-P energy: -58.341 tors. eta vs tors. theta energy: -109.921 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1317.832207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.832207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.842076 (E_RNA) where: Base-Base interactions energy: -933.748 where: short stacking energy: -411.055 Base-Backbone interact. energy: 3.166 local terms energy: -388.260080 where: bonds (distance) C4'-P energy: -73.888 bonds (distance) P-C4' energy: -74.850 flat angles C4'-P-C4' energy: -71.650 flat angles P-C4'-P energy: -49.250 tors. eta vs tors. theta energy: -118.623 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1168.691627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.691627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.672838 (E_RNA) where: Base-Base interactions energy: -825.010 where: short stacking energy: -362.358 Base-Backbone interact. energy: -1.548 local terms energy: -343.115153 where: bonds (distance) C4'-P energy: -60.360 bonds (distance) P-C4' energy: -62.192 flat angles C4'-P-C4' energy: -74.202 flat angles P-C4'-P energy: -55.168 tors. eta vs tors. theta energy: -91.193 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1212.008026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.008026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.234704 (E_RNA) where: Base-Base interactions energy: -875.267 where: short stacking energy: -376.737 Base-Backbone interact. energy: -2.287 local terms energy: -335.680518 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -75.401 flat angles P-C4'-P energy: -48.915 tors. eta vs tors. theta energy: -102.224 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1610.505718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.505718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.721796 (E_RNA) where: Base-Base interactions energy: -1148.313 where: short stacking energy: -496.584 Base-Backbone interact. energy: -0.954 local terms energy: -462.455177 where: bonds (distance) C4'-P energy: -77.749 bonds (distance) P-C4' energy: -85.767 flat angles C4'-P-C4' energy: -92.467 flat angles P-C4'-P energy: -60.788 tors. eta vs tors. theta energy: -145.684 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1567.213847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.213847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.798080 (E_RNA) where: Base-Base interactions energy: -1121.849 where: short stacking energy: -473.379 Base-Backbone interact. energy: -1.780 local terms energy: -444.169582 where: bonds (distance) C4'-P energy: -78.540 bonds (distance) P-C4' energy: -80.097 flat angles C4'-P-C4' energy: -91.730 flat angles P-C4'-P energy: -55.573 tors. eta vs tors. theta energy: -138.229 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1561.936461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.936461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.775492 (E_RNA) where: Base-Base interactions energy: -1095.671 where: short stacking energy: -466.868 Base-Backbone interact. energy: 1.223 local terms energy: -468.327335 where: bonds (distance) C4'-P energy: -81.645 bonds (distance) P-C4' energy: -83.474 flat angles C4'-P-C4' energy: -96.304 flat angles P-C4'-P energy: -68.884 tors. eta vs tors. theta energy: -138.021 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1520.404235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.404235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.371956 (E_RNA) where: Base-Base interactions energy: -1087.291 where: short stacking energy: -474.447 Base-Backbone interact. energy: -0.099 local terms energy: -433.981310 where: bonds (distance) C4'-P energy: -77.449 bonds (distance) P-C4' energy: -70.426 flat angles C4'-P-C4' energy: -92.225 flat angles P-C4'-P energy: -53.235 tors. eta vs tors. theta energy: -140.647 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1393.666033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.666033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.834285 (E_RNA) where: Base-Base interactions energy: -983.646 where: short stacking energy: -438.168 Base-Backbone interact. energy: -0.325 local terms energy: -411.863222 where: bonds (distance) C4'-P energy: -65.683 bonds (distance) P-C4' energy: -81.648 flat angles C4'-P-C4' energy: -83.317 flat angles P-C4'-P energy: -57.308 tors. eta vs tors. theta energy: -123.907 Dist. restrs. and SS energy: 2.168 (S_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: 223 Temperature: 1.150000 Total energy: -1423.075892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.075892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.459713 (E_RNA) where: Base-Base interactions energy: -1021.930 where: short stacking energy: -446.376 Base-Backbone interact. energy: -0.488 local terms energy: -401.041423 where: bonds (distance) C4'-P energy: -68.275 bonds (distance) P-C4' energy: -59.664 flat angles C4'-P-C4' energy: -84.527 flat angles P-C4'-P energy: -54.221 tors. eta vs tors. theta energy: -134.354 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1298.652977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.652977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.684678 (E_RNA) where: Base-Base interactions energy: -915.451 where: short stacking energy: -399.314 Base-Backbone interact. energy: -1.917 local terms energy: -383.316348 where: bonds (distance) C4'-P energy: -77.970 bonds (distance) P-C4' energy: -70.156 flat angles C4'-P-C4' energy: -82.393 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -107.442 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1330.326446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.326446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.567090 (E_RNA) where: Base-Base interactions energy: -947.565 where: short stacking energy: -406.875 Base-Backbone interact. energy: -1.014 local terms energy: -382.988349 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -63.923 flat angles C4'-P-C4' energy: -81.882 flat angles P-C4'-P energy: -54.562 tors. eta vs tors. theta energy: -128.370 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1167.825696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.825696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.241781 (E_RNA) where: Base-Base interactions energy: -824.297 where: short stacking energy: -349.806 Base-Backbone interact. energy: 0.538 local terms energy: -344.482014 where: bonds (distance) C4'-P energy: -63.828 bonds (distance) P-C4' energy: -55.795 flat angles C4'-P-C4' energy: -80.280 flat angles P-C4'-P energy: -52.882 tors. eta vs tors. theta energy: -91.697 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1227.982993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.982993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.709464 (E_RNA) where: Base-Base interactions energy: -890.431 where: short stacking energy: -385.741 Base-Backbone interact. energy: -0.633 local terms energy: -339.644763 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -56.745 flat angles C4'-P-C4' energy: -77.765 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -114.742 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1613.419106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.419106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.787696 (E_RNA) where: Base-Base interactions energy: -1143.144 where: short stacking energy: -507.764 Base-Backbone interact. energy: -0.650 local terms energy: -469.992870 where: bonds (distance) C4'-P energy: -80.639 bonds (distance) P-C4' energy: -78.156 flat angles C4'-P-C4' energy: -93.409 flat angles P-C4'-P energy: -70.755 tors. eta vs tors. theta energy: -147.034 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1565.027657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.027657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.776426 (E_RNA) where: Base-Base interactions energy: -1126.762 where: short stacking energy: -474.038 Base-Backbone interact. energy: -1.383 local terms energy: -437.631367 where: bonds (distance) C4'-P energy: -77.688 bonds (distance) P-C4' energy: -65.951 flat angles C4'-P-C4' energy: -94.127 flat angles P-C4'-P energy: -68.307 tors. eta vs tors. theta energy: -131.558 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1557.313434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.313434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.023613 (E_RNA) where: Base-Base interactions energy: -1113.400 where: short stacking energy: -494.452 Base-Backbone interact. energy: -1.543 local terms energy: -443.080869 where: bonds (distance) C4'-P energy: -62.021 bonds (distance) P-C4' energy: -86.531 flat angles C4'-P-C4' energy: -89.816 flat angles P-C4'-P energy: -60.319 tors. eta vs tors. theta energy: -144.394 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1503.809849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.809849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.582185 (E_RNA) where: Base-Base interactions energy: -1079.615 where: short stacking energy: -470.929 Base-Backbone interact. energy: 0.072 local terms energy: -426.039487 where: bonds (distance) C4'-P energy: -74.206 bonds (distance) P-C4' energy: -76.044 flat angles C4'-P-C4' energy: -85.551 flat angles P-C4'-P energy: -50.270 tors. eta vs tors. theta energy: -139.968 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1476.645182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.645182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.009576 (E_RNA) where: Base-Base interactions energy: -1062.148 where: short stacking energy: -455.072 Base-Backbone interact. energy: -0.809 local terms energy: -415.051955 where: bonds (distance) C4'-P energy: -67.845 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -90.313 flat angles P-C4'-P energy: -58.622 tors. eta vs tors. theta energy: -134.852 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1372.498074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.498074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.712159 (E_RNA) where: Base-Base interactions energy: -977.969 where: short stacking energy: -439.808 Base-Backbone interact. energy: -0.664 local terms energy: -396.079292 where: bonds (distance) C4'-P energy: -61.231 bonds (distance) P-C4' energy: -55.885 flat angles C4'-P-C4' energy: -87.404 flat angles P-C4'-P energy: -63.405 tors. eta vs tors. theta energy: -128.155 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1300.653534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.653534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.867707 (E_RNA) where: Base-Base interactions energy: -923.631 where: short stacking energy: -403.489 Base-Backbone interact. energy: 1.169 local terms energy: -379.406476 where: bonds (distance) C4'-P energy: -63.789 bonds (distance) P-C4' energy: -62.609 flat angles C4'-P-C4' energy: -84.074 flat angles P-C4'-P energy: -53.058 tors. eta vs tors. theta energy: -115.877 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1267.842738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.842738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.516600 (E_RNA) where: Base-Base interactions energy: -895.060 where: short stacking energy: -386.605 Base-Backbone interact. energy: -0.215 local terms energy: -374.241997 where: bonds (distance) C4'-P energy: -58.011 bonds (distance) P-C4' energy: -71.409 flat angles C4'-P-C4' energy: -81.072 flat angles P-C4'-P energy: -56.505 tors. eta vs tors. theta energy: -107.245 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1206.970323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.970323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.274603 (E_RNA) where: Base-Base interactions energy: -850.074 where: short stacking energy: -337.389 Base-Backbone interact. energy: 1.268 local terms energy: -359.468534 where: bonds (distance) C4'-P energy: -58.623 bonds (distance) P-C4' energy: -61.588 flat angles C4'-P-C4' energy: -83.536 flat angles P-C4'-P energy: -53.315 tors. eta vs tors. theta energy: -102.407 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1146.118841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.118841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.746618 (E_RNA) where: Base-Base interactions energy: -829.637 where: short stacking energy: -348.869 Base-Backbone interact. energy: -2.192 local terms energy: -314.916883 where: bonds (distance) C4'-P energy: -65.230 bonds (distance) P-C4' energy: -65.748 flat angles C4'-P-C4' energy: -65.245 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -92.166 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1617.551999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.551999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.633328 (E_RNA) where: Base-Base interactions energy: -1141.385 where: short stacking energy: -503.073 Base-Backbone interact. energy: -0.317 local terms energy: -476.931168 where: bonds (distance) C4'-P energy: -86.510 bonds (distance) P-C4' energy: -81.464 flat angles C4'-P-C4' energy: -96.112 flat angles P-C4'-P energy: -68.570 tors. eta vs tors. theta energy: -144.275 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1569.652572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.652572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.696593 (E_RNA) where: Base-Base interactions energy: -1123.437 where: short stacking energy: -473.005 Base-Backbone interact. energy: -0.794 local terms energy: -447.465488 where: bonds (distance) C4'-P energy: -78.597 bonds (distance) P-C4' energy: -77.212 flat angles C4'-P-C4' energy: -93.641 flat angles P-C4'-P energy: -65.542 tors. eta vs tors. theta energy: -132.473 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. 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: -1556.306278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.306278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.020402 (E_RNA) where: Base-Base interactions energy: -1095.009 where: short stacking energy: -478.507 Base-Backbone interact. energy: -0.178 local terms energy: -461.834313 where: bonds (distance) C4'-P energy: -76.922 bonds (distance) P-C4' energy: -75.881 flat angles C4'-P-C4' energy: -92.531 flat angles P-C4'-P energy: -69.257 tors. eta vs tors. theta energy: -147.244 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1518.730659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.730659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.572271 (E_RNA) where: Base-Base interactions energy: -1084.721 where: short stacking energy: -465.044 Base-Backbone interact. energy: -0.940 local terms energy: -434.911898 where: bonds (distance) C4'-P energy: -68.855 bonds (distance) P-C4' energy: -75.471 flat angles C4'-P-C4' energy: -92.197 flat angles P-C4'-P energy: -60.702 tors. eta vs tors. theta energy: -137.687 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1470.102004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.102004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.679063 (E_RNA) where: Base-Base interactions energy: -1035.413 where: short stacking energy: -435.815 Base-Backbone interact. energy: -1.919 local terms energy: -434.347843 where: bonds (distance) C4'-P energy: -71.156 bonds (distance) P-C4' energy: -82.744 flat angles C4'-P-C4' energy: -87.105 flat angles P-C4'-P energy: -65.013 tors. eta vs tors. theta energy: -128.331 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1381.621277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.621277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.789931 (E_RNA) where: Base-Base interactions energy: -997.909 where: short stacking energy: -421.962 Base-Backbone interact. energy: -1.737 local terms energy: -383.143865 where: bonds (distance) C4'-P energy: -69.989 bonds (distance) P-C4' energy: -63.231 flat angles C4'-P-C4' energy: -82.365 flat angles P-C4'-P energy: -55.760 tors. eta vs tors. theta energy: -111.798 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1286.397354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.397354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.794115 (E_RNA) where: Base-Base interactions energy: -896.660 where: short stacking energy: -375.466 Base-Backbone interact. energy: -1.896 local terms energy: -389.238634 where: bonds (distance) C4'-P energy: -74.844 bonds (distance) P-C4' energy: -78.376 flat angles C4'-P-C4' energy: -73.986 flat angles P-C4'-P energy: -56.324 tors. eta vs tors. theta energy: -105.708 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1300.645472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.645472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.984955 (E_RNA) where: Base-Base interactions energy: -916.463 where: short stacking energy: -385.827 Base-Backbone interact. energy: -0.325 local terms energy: -385.197300 where: bonds (distance) C4'-P energy: -59.521 bonds (distance) P-C4' energy: -88.788 flat angles C4'-P-C4' energy: -87.096 flat angles P-C4'-P energy: -48.211 tors. eta vs tors. theta energy: -101.581 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1248.011640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.011640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.663946 (E_RNA) where: Base-Base interactions energy: -883.735 where: short stacking energy: -365.566 Base-Backbone interact. energy: 1.344 local terms energy: -367.273219 where: bonds (distance) C4'-P energy: -62.416 bonds (distance) P-C4' energy: -70.004 flat angles C4'-P-C4' energy: -80.311 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -112.003 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1108.326935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.326935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.217880 (E_RNA) where: Base-Base interactions energy: -794.817 where: short stacking energy: -330.495 Base-Backbone interact. energy: 1.690 local terms energy: -316.091684 where: bonds (distance) C4'-P energy: -64.358 bonds (distance) P-C4' energy: -62.018 flat angles C4'-P-C4' energy: -73.707 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -82.525 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1603.479370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.479370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.347262 (E_RNA) where: Base-Base interactions energy: -1129.432 where: short stacking energy: -500.373 Base-Backbone interact. energy: -0.412 local terms energy: -474.503643 where: bonds (distance) C4'-P energy: -81.787 bonds (distance) P-C4' energy: -82.507 flat angles C4'-P-C4' energy: -97.676 flat angles P-C4'-P energy: -67.305 tors. eta vs tors. theta energy: -145.228 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1557.735245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.735245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.408051 (E_RNA) where: Base-Base interactions energy: -1112.423 where: short stacking energy: -474.859 Base-Backbone interact. energy: -1.097 local terms energy: -444.887852 where: bonds (distance) C4'-P energy: -81.091 bonds (distance) P-C4' energy: -71.408 flat angles C4'-P-C4' energy: -91.776 flat angles P-C4'-P energy: -65.927 tors. eta vs tors. theta energy: -134.686 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1557.017616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.017616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.772198 (E_RNA) where: Base-Base interactions energy: -1101.947 where: short stacking energy: -478.702 Base-Backbone interact. energy: -0.847 local terms energy: -454.978049 where: bonds (distance) C4'-P energy: -79.027 bonds (distance) P-C4' energy: -70.269 flat angles C4'-P-C4' energy: -98.397 flat angles P-C4'-P energy: -61.771 tors. eta vs tors. theta energy: -145.515 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1500.652911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.652911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.753851 (E_RNA) where: Base-Base interactions energy: -1051.893 where: short stacking energy: -459.504 Base-Backbone interact. energy: -0.838 local terms energy: -450.023514 where: bonds (distance) C4'-P energy: -74.281 bonds (distance) P-C4' energy: -82.473 flat angles C4'-P-C4' energy: -98.728 flat angles P-C4'-P energy: -54.858 tors. eta vs tors. theta energy: -139.683 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1451.609387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.609387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.329221 (E_RNA) where: Base-Base interactions energy: -1021.247 where: short stacking energy: -443.501 Base-Backbone interact. energy: -0.810 local terms energy: -431.271447 where: bonds (distance) C4'-P energy: -87.284 bonds (distance) P-C4' energy: -72.355 flat angles C4'-P-C4' energy: -85.119 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -134.473 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1441.790331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.790331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.049868 (E_RNA) where: Base-Base interactions energy: -1028.295 where: short stacking energy: -437.235 Base-Backbone interact. energy: -0.528 local terms energy: -414.226084 where: bonds (distance) C4'-P energy: -73.069 bonds (distance) P-C4' energy: -71.891 flat angles C4'-P-C4' energy: -83.801 flat angles P-C4'-P energy: -59.361 tors. eta vs tors. theta energy: -126.104 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1307.204212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.204212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.831189 (E_RNA) where: Base-Base interactions energy: -898.453 where: short stacking energy: -380.617 Base-Backbone interact. energy: -0.581 local terms energy: -410.796909 where: bonds (distance) C4'-P energy: -65.135 bonds (distance) P-C4' energy: -77.763 flat angles C4'-P-C4' energy: -95.914 flat angles P-C4'-P energy: -60.850 tors. eta vs tors. theta energy: -111.135 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1307.798753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.798753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.593360 (E_RNA) where: Base-Base interactions energy: -917.768 where: short stacking energy: -392.094 Base-Backbone interact. energy: 0.027 local terms energy: -390.852659 where: bonds (distance) C4'-P energy: -75.026 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -85.468 flat angles P-C4'-P energy: -59.857 tors. eta vs tors. theta energy: -114.124 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1256.086843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.086843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.346396 (E_RNA) where: Base-Base interactions energy: -904.978 where: short stacking energy: -391.689 Base-Backbone interact. energy: -0.054 local terms energy: -353.314304 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -79.674 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -115.894 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1141.254288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.254288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.798352 (E_RNA) where: Base-Base interactions energy: -803.692 where: short stacking energy: -333.093 Base-Backbone interact. energy: 2.110 local terms energy: -341.216421 where: bonds (distance) C4'-P energy: -74.280 bonds (distance) P-C4' energy: -73.622 flat angles C4'-P-C4' energy: -60.112 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -91.993 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1599.779709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.779709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.713552 (E_RNA) where: Base-Base interactions energy: -1143.959 where: short stacking energy: -492.827 Base-Backbone interact. energy: 1.280 local terms energy: -458.034592 where: bonds (distance) C4'-P energy: -72.529 bonds (distance) P-C4' energy: -70.833 flat angles C4'-P-C4' energy: -92.360 flat angles P-C4'-P energy: -73.759 tors. eta vs tors. theta energy: -148.554 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1580.536134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.536134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.054457 (E_RNA) where: Base-Base interactions energy: -1117.951 where: short stacking energy: -489.457 Base-Backbone interact. energy: -2.116 local terms energy: -460.987080 where: bonds (distance) C4'-P energy: -75.451 bonds (distance) P-C4' energy: -77.859 flat angles C4'-P-C4' energy: -97.265 flat angles P-C4'-P energy: -60.697 tors. eta vs tors. theta energy: -149.716 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1544.472440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.472440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.944313 (E_RNA) where: Base-Base interactions energy: -1080.858 where: short stacking energy: -455.098 Base-Backbone interact. energy: 1.112 local terms energy: -465.198197 where: bonds (distance) C4'-P energy: -91.806 bonds (distance) P-C4' energy: -80.049 flat angles C4'-P-C4' energy: -94.184 flat angles P-C4'-P energy: -66.696 tors. eta vs tors. theta energy: -132.462 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1475.551765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.551765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.829751 (E_RNA) where: Base-Base interactions energy: -1040.235 where: short stacking energy: -452.896 Base-Backbone interact. energy: -1.024 local terms energy: -435.570988 where: bonds (distance) C4'-P energy: -76.870 bonds (distance) P-C4' energy: -75.733 flat angles C4'-P-C4' energy: -95.190 flat angles P-C4'-P energy: -61.072 tors. eta vs tors. theta energy: -126.706 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1461.624711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.624711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.460544 (E_RNA) where: Base-Base interactions energy: -1036.154 where: short stacking energy: -438.486 Base-Backbone interact. energy: 0.383 local terms energy: -427.689347 where: bonds (distance) C4'-P energy: -71.519 bonds (distance) P-C4' energy: -76.823 flat angles C4'-P-C4' energy: -83.161 flat angles P-C4'-P energy: -62.961 tors. eta vs tors. theta energy: -133.225 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1414.985748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.985748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.190557 (E_RNA) where: Base-Base interactions energy: -1005.225 where: short stacking energy: -414.016 Base-Backbone interact. energy: -0.971 local terms energy: -409.994500 where: bonds (distance) C4'-P energy: -71.909 bonds (distance) P-C4' energy: -75.484 flat angles C4'-P-C4' energy: -85.831 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -128.652 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1336.108121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.108121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.729594 (E_RNA) where: Base-Base interactions energy: -955.499 where: short stacking energy: -393.571 Base-Backbone interact. energy: -0.651 local terms energy: -381.579680 where: bonds (distance) C4'-P energy: -58.947 bonds (distance) P-C4' energy: -71.767 flat angles C4'-P-C4' energy: -82.485 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -121.953 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1304.032485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.032485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.737047 (E_RNA) where: Base-Base interactions energy: -928.982 where: short stacking energy: -385.694 Base-Backbone interact. energy: -2.154 local terms energy: -373.600740 where: bonds (distance) C4'-P energy: -64.763 bonds (distance) P-C4' energy: -62.083 flat angles C4'-P-C4' energy: -90.267 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -114.383 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1236.116578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.116578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.643769 (E_RNA) where: Base-Base interactions energy: -885.521 where: short stacking energy: -367.807 Base-Backbone interact. energy: -0.332 local terms energy: -350.790946 where: bonds (distance) C4'-P energy: -62.729 bonds (distance) P-C4' energy: -62.748 flat angles C4'-P-C4' energy: -78.066 flat angles P-C4'-P energy: -46.764 tors. eta vs tors. theta energy: -100.484 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1131.018087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.018087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.961377 (E_RNA) where: Base-Base interactions energy: -786.686 where: short stacking energy: -323.800 Base-Backbone interact. energy: -0.887 local terms energy: -345.388383 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -65.972 flat angles C4'-P-C4' energy: -78.133 flat angles P-C4'-P energy: -52.641 tors. eta vs tors. theta energy: -90.340 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1595.769148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.769148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.406541 (E_RNA) where: Base-Base interactions energy: -1123.533 where: short stacking energy: -497.318 Base-Backbone interact. energy: 0.002 local terms energy: -473.875468 where: bonds (distance) C4'-P energy: -82.876 bonds (distance) P-C4' energy: -85.783 flat angles C4'-P-C4' energy: -94.512 flat angles P-C4'-P energy: -65.451 tors. eta vs tors. theta energy: -145.253 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1577.650299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.650299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.280642 (E_RNA) where: Base-Base interactions energy: -1115.120 where: short stacking energy: -478.237 Base-Backbone interact. energy: -1.197 local terms energy: -461.963212 where: bonds (distance) C4'-P energy: -77.210 bonds (distance) P-C4' energy: -74.508 flat angles C4'-P-C4' energy: -96.172 flat angles P-C4'-P energy: -74.166 tors. eta vs tors. theta energy: -139.907 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1523.971908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.971908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.544148 (E_RNA) where: Base-Base interactions energy: -1080.037 where: short stacking energy: -459.367 Base-Backbone interact. energy: -0.647 local terms energy: -444.860285 where: bonds (distance) C4'-P energy: -73.541 bonds (distance) P-C4' energy: -74.961 flat angles C4'-P-C4' energy: -94.058 flat angles P-C4'-P energy: -69.423 tors. eta vs tors. theta energy: -132.877 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1521.069537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.069537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.615090 (E_RNA) where: Base-Base interactions energy: -1083.596 where: short stacking energy: -474.683 Base-Backbone interact. energy: -0.333 local terms energy: -438.686716 where: bonds (distance) C4'-P energy: -74.961 bonds (distance) P-C4' energy: -62.778 flat angles C4'-P-C4' energy: -92.685 flat angles P-C4'-P energy: -63.635 tors. eta vs tors. theta energy: -144.627 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1469.496167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.496167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.840070 (E_RNA) where: Base-Base interactions energy: -1049.802 where: short stacking energy: -455.547 Base-Backbone interact. energy: -0.965 local terms energy: -421.073464 where: bonds (distance) C4'-P energy: -64.065 bonds (distance) P-C4' energy: -75.043 flat angles C4'-P-C4' energy: -83.365 flat angles P-C4'-P energy: -56.414 tors. eta vs tors. theta energy: -142.185 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. 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: -1415.016841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.016841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.354931 (E_RNA) where: Base-Base interactions energy: -988.596 where: short stacking energy: -422.445 Base-Backbone interact. energy: -0.605 local terms energy: -428.154277 where: bonds (distance) C4'-P energy: -74.042 bonds (distance) P-C4' energy: -77.954 flat angles C4'-P-C4' energy: -92.123 flat angles P-C4'-P energy: -58.562 tors. eta vs tors. theta energy: -125.473 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1336.292817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.292817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.433906 (E_RNA) where: Base-Base interactions energy: -954.668 where: short stacking energy: -399.624 Base-Backbone interact. energy: -0.132 local terms energy: -382.634481 where: bonds (distance) C4'-P energy: -63.539 bonds (distance) P-C4' energy: -56.009 flat angles C4'-P-C4' energy: -83.481 flat angles P-C4'-P energy: -60.030 tors. eta vs tors. theta energy: -119.575 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1313.447261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.447261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.241463 (E_RNA) where: Base-Base interactions energy: -926.890 where: short stacking energy: -396.446 Base-Backbone interact. energy: -2.825 local terms energy: -385.527112 where: bonds (distance) C4'-P energy: -83.422 bonds (distance) P-C4' energy: -67.383 flat angles C4'-P-C4' energy: -76.877 flat angles P-C4'-P energy: -48.782 tors. eta vs tors. theta energy: -109.063 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1221.067146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.067146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.196662 (E_RNA) where: Base-Base interactions energy: -884.863 where: short stacking energy: -375.422 Base-Backbone interact. energy: -0.594 local terms energy: -336.739658 where: bonds (distance) C4'-P energy: -66.032 bonds (distance) P-C4' energy: -64.102 flat angles C4'-P-C4' energy: -66.707 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -97.753 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1080.145963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.145963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.797140 (E_RNA) where: Base-Base interactions energy: -757.046 where: short stacking energy: -298.338 Base-Backbone interact. energy: -2.238 local terms energy: -322.512632 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -71.879 flat angles C4'-P-C4' energy: -79.154 flat angles P-C4'-P energy: -45.663 tors. eta vs tors. theta energy: -70.383 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1597.629287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.629287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.595311 (E_RNA) where: Base-Base interactions energy: -1137.766 where: short stacking energy: -494.298 Base-Backbone interact. energy: 1.496 local terms energy: -462.325695 where: bonds (distance) C4'-P energy: -80.245 bonds (distance) P-C4' energy: -78.010 flat angles C4'-P-C4' energy: -94.137 flat angles P-C4'-P energy: -63.071 tors. eta vs tors. theta energy: -146.862 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1567.950283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.950283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.430007 (E_RNA) where: Base-Base interactions energy: -1108.587 where: short stacking energy: -476.440 Base-Backbone interact. energy: -0.856 local terms energy: -458.987248 where: bonds (distance) C4'-P energy: -74.385 bonds (distance) P-C4' energy: -77.167 flat angles C4'-P-C4' energy: -98.184 flat angles P-C4'-P energy: -64.810 tors. eta vs tors. theta energy: -144.441 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1529.645010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.645010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.497507 (E_RNA) where: Base-Base interactions energy: -1093.294 where: short stacking energy: -451.739 Base-Backbone interact. energy: -0.708 local terms energy: -437.495282 where: bonds (distance) C4'-P energy: -70.975 bonds (distance) P-C4' energy: -85.933 flat angles C4'-P-C4' energy: -91.372 flat angles P-C4'-P energy: -57.063 tors. eta vs tors. theta energy: -132.152 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1518.361943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.361943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.017403 (E_RNA) where: Base-Base interactions energy: -1074.374 where: short stacking energy: -454.667 Base-Backbone interact. energy: -0.448 local terms energy: -445.194960 where: bonds (distance) C4'-P energy: -74.389 bonds (distance) P-C4' energy: -71.714 flat angles C4'-P-C4' energy: -94.736 flat angles P-C4'-P energy: -63.293 tors. eta vs tors. theta energy: -141.063 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1504.152867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.152867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.440517 (E_RNA) where: Base-Base interactions energy: -1060.948 where: short stacking energy: -468.815 Base-Backbone interact. energy: -0.553 local terms energy: -443.939730 where: bonds (distance) C4'-P energy: -70.174 bonds (distance) P-C4' energy: -79.295 flat angles C4'-P-C4' energy: -98.083 flat angles P-C4'-P energy: -55.701 tors. eta vs tors. theta energy: -140.687 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1415.749279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.749279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.836751 (E_RNA) where: Base-Base interactions energy: -1005.443 where: short stacking energy: -446.807 Base-Backbone interact. energy: -0.318 local terms energy: -413.075890 where: bonds (distance) C4'-P energy: -67.547 bonds (distance) P-C4' energy: -71.731 flat angles C4'-P-C4' energy: -83.101 flat angles P-C4'-P energy: -58.338 tors. eta vs tors. theta energy: -132.359 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1312.702192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.702192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.451775 (E_RNA) where: Base-Base interactions energy: -937.358 where: short stacking energy: -418.449 Base-Backbone interact. energy: -0.725 local terms energy: -376.369393 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -84.737 flat angles C4'-P-C4' energy: -82.568 flat angles P-C4'-P energy: -42.953 tors. eta vs tors. theta energy: -114.496 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1340.749843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.749843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.115987 (E_RNA) where: Base-Base interactions energy: -947.741 where: short stacking energy: -414.431 Base-Backbone interact. energy: 0.473 local terms energy: -394.848533 where: bonds (distance) C4'-P energy: -61.565 bonds (distance) P-C4' energy: -74.667 flat angles C4'-P-C4' energy: -86.808 flat angles P-C4'-P energy: -57.211 tors. eta vs tors. theta energy: -114.597 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1262.215749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.215749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.142706 (E_RNA) where: Base-Base interactions energy: -908.904 where: short stacking energy: -375.476 Base-Backbone interact. energy: -2.027 local terms energy: -352.211866 where: bonds (distance) C4'-P energy: -54.936 bonds (distance) P-C4' energy: -60.964 flat angles C4'-P-C4' energy: -80.146 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -106.791 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1133.523575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.523575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.921877 (E_RNA) where: Base-Base interactions energy: -785.443 where: short stacking energy: -316.544 Base-Backbone interact. energy: -1.260 local terms energy: -348.219166 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -82.240 flat angles C4'-P-C4' energy: -66.239 flat angles P-C4'-P energy: -46.021 tors. eta vs tors. theta energy: -97.519 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1604.288179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.288179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.608645 (E_RNA) where: Base-Base interactions energy: -1117.050 where: short stacking energy: -491.816 Base-Backbone interact. energy: -0.403 local terms energy: -487.155784 where: bonds (distance) C4'-P energy: -86.471 bonds (distance) P-C4' energy: -87.306 flat angles C4'-P-C4' energy: -99.124 flat angles P-C4'-P energy: -68.814 tors. eta vs tors. theta energy: -145.442 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1606.249149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.249149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.989641 (E_RNA) where: Base-Base interactions energy: -1135.110 where: short stacking energy: -503.844 Base-Backbone interact. energy: -0.840 local terms energy: -471.039750 where: bonds (distance) C4'-P energy: -86.498 bonds (distance) P-C4' energy: -79.631 flat angles C4'-P-C4' energy: -98.427 flat angles P-C4'-P energy: -65.653 tors. eta vs tors. theta energy: -140.830 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1537.869990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.869990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.710180 (E_RNA) where: Base-Base interactions energy: -1106.128 where: short stacking energy: -471.852 Base-Backbone interact. energy: -0.597 local terms energy: -432.985095 where: bonds (distance) C4'-P energy: -76.767 bonds (distance) P-C4' energy: -72.668 flat angles C4'-P-C4' energy: -88.883 flat angles P-C4'-P energy: -66.698 tors. eta vs tors. theta energy: -127.969 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1521.357370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.357370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.911489 (E_RNA) where: Base-Base interactions energy: -1081.620 where: short stacking energy: -484.746 Base-Backbone interact. energy: -0.391 local terms energy: -439.900243 where: bonds (distance) C4'-P energy: -74.624 bonds (distance) P-C4' energy: -74.208 flat angles C4'-P-C4' energy: -86.746 flat angles P-C4'-P energy: -61.263 tors. eta vs tors. theta energy: -143.059 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1497.407228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.407228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.077990 (E_RNA) where: Base-Base interactions energy: -1084.249 where: short stacking energy: -477.617 Base-Backbone interact. energy: 1.858 local terms energy: -416.686787 where: bonds (distance) C4'-P energy: -59.830 bonds (distance) P-C4' energy: -70.475 flat angles C4'-P-C4' energy: -87.959 flat angles P-C4'-P energy: -55.188 tors. eta vs tors. theta energy: -143.235 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1439.744331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.744331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.745056 (E_RNA) where: Base-Base interactions energy: -1039.023 where: short stacking energy: -460.957 Base-Backbone interact. energy: -0.157 local terms energy: -401.565535 where: bonds (distance) C4'-P energy: -62.823 bonds (distance) P-C4' energy: -68.519 flat angles C4'-P-C4' energy: -85.821 flat angles P-C4'-P energy: -52.678 tors. eta vs tors. theta energy: -131.725 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1353.501440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.501440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.399119 (E_RNA) where: Base-Base interactions energy: -952.875 where: short stacking energy: -422.140 Base-Backbone interact. energy: -0.108 local terms energy: -403.415512 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -77.796 flat angles C4'-P-C4' energy: -91.447 flat angles P-C4'-P energy: -57.230 tors. eta vs tors. theta energy: -123.065 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1320.901612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.901612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.113658 (E_RNA) where: Base-Base interactions energy: -931.892 where: short stacking energy: -404.864 Base-Backbone interact. energy: -0.681 local terms energy: -389.540868 where: bonds (distance) C4'-P energy: -60.535 bonds (distance) P-C4' energy: -69.511 flat angles C4'-P-C4' energy: -83.320 flat angles P-C4'-P energy: -58.377 tors. eta vs tors. theta energy: -117.797 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1217.382962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.382962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.457741 (E_RNA) where: Base-Base interactions energy: -858.331 where: short stacking energy: -364.291 Base-Backbone interact. energy: -0.846 local terms energy: -359.281211 where: bonds (distance) C4'-P energy: -65.621 bonds (distance) P-C4' energy: -75.143 flat angles C4'-P-C4' energy: -78.029 flat angles P-C4'-P energy: -41.231 tors. eta vs tors. theta energy: -99.258 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1088.123693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.123693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.390975 (E_RNA) where: Base-Base interactions energy: -762.751 where: short stacking energy: -323.276 Base-Backbone interact. energy: -0.293 local terms energy: -328.347175 where: bonds (distance) C4'-P energy: -59.304 bonds (distance) P-C4' energy: -63.938 flat angles C4'-P-C4' energy: -71.097 flat angles P-C4'-P energy: -49.531 tors. eta vs tors. theta energy: -84.477 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1598.854218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.854218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.105001 (E_RNA) where: Base-Base interactions energy: -1126.808 where: short stacking energy: -502.773 Base-Backbone interact. energy: -0.280 local terms energy: -472.017793 where: bonds (distance) C4'-P energy: -80.130 bonds (distance) P-C4' energy: -78.310 flat angles C4'-P-C4' energy: -97.130 flat angles P-C4'-P energy: -66.017 tors. eta vs tors. theta energy: -150.430 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1590.053076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.053076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.645892 (E_RNA) where: Base-Base interactions energy: -1126.243 where: short stacking energy: -486.063 Base-Backbone interact. energy: 0.216 local terms energy: -464.619342 where: bonds (distance) C4'-P energy: -86.077 bonds (distance) P-C4' energy: -75.422 flat angles C4'-P-C4' energy: -95.809 flat angles P-C4'-P energy: -58.949 tors. eta vs tors. theta energy: -148.363 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1522.732650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.732650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.652370 (E_RNA) where: Base-Base interactions energy: -1097.845 where: short stacking energy: -458.847 Base-Backbone interact. energy: -0.307 local terms energy: -425.500664 where: bonds (distance) C4'-P energy: -81.551 bonds (distance) P-C4' energy: -76.473 flat angles C4'-P-C4' energy: -85.524 flat angles P-C4'-P energy: -54.445 tors. eta vs tors. theta energy: -127.508 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1520.825148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.825148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.916936 (E_RNA) where: Base-Base interactions energy: -1051.804 where: short stacking energy: -460.508 Base-Backbone interact. energy: -3.129 local terms energy: -468.983999 where: bonds (distance) C4'-P energy: -87.492 bonds (distance) P-C4' energy: -81.636 flat angles C4'-P-C4' energy: -95.395 flat angles P-C4'-P energy: -68.311 tors. eta vs tors. theta energy: -136.149 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1450.042711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.042711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.035282 (E_RNA) where: Base-Base interactions energy: -1026.903 where: short stacking energy: -457.042 Base-Backbone interact. energy: 0.303 local terms energy: -424.435672 where: bonds (distance) C4'-P energy: -72.699 bonds (distance) P-C4' energy: -74.429 flat angles C4'-P-C4' energy: -82.953 flat angles P-C4'-P energy: -59.452 tors. eta vs tors. theta energy: -134.903 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1355.884915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.884915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.027194 (E_RNA) where: Base-Base interactions energy: -949.719 where: short stacking energy: -412.709 Base-Backbone interact. energy: -0.088 local terms energy: -408.220973 where: bonds (distance) C4'-P energy: -66.290 bonds (distance) P-C4' energy: -81.654 flat angles C4'-P-C4' energy: -79.154 flat angles P-C4'-P energy: -60.654 tors. eta vs tors. theta energy: -120.470 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1397.103203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.103203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.699080 (E_RNA) where: Base-Base interactions energy: -1001.378 where: short stacking energy: -437.417 Base-Backbone interact. energy: 0.283 local terms energy: -397.603942 where: bonds (distance) C4'-P energy: -72.481 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -85.416 flat angles P-C4'-P energy: -57.340 tors. eta vs tors. theta energy: -125.280 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1298.106686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.106686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.774539 (E_RNA) where: Base-Base interactions energy: -940.508 where: short stacking energy: -411.543 Base-Backbone interact. energy: -0.708 local terms energy: -358.559035 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -85.521 flat angles P-C4'-P energy: -47.807 tors. eta vs tors. theta energy: -119.779 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1208.943754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.943754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.278353 (E_RNA) where: Base-Base interactions energy: -850.975 where: short stacking energy: -360.198 Base-Backbone interact. energy: -1.105 local terms energy: -358.198399 where: bonds (distance) C4'-P energy: -69.422 bonds (distance) P-C4' energy: -71.055 flat angles C4'-P-C4' energy: -81.097 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -95.737 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1084.091499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.091499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.222954 (E_RNA) where: Base-Base interactions energy: -776.341 where: short stacking energy: -320.351 Base-Backbone interact. energy: 2.731 local terms energy: -311.613496 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -61.384 flat angles C4'-P-C4' energy: -71.376 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -89.974 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1612.068197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.068197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.131080 (E_RNA) where: Base-Base interactions energy: -1139.392 where: short stacking energy: -491.353 Base-Backbone interact. energy: -1.069 local terms energy: -472.669329 where: bonds (distance) C4'-P energy: -84.573 bonds (distance) P-C4' energy: -79.188 flat angles C4'-P-C4' energy: -97.036 flat angles P-C4'-P energy: -62.313 tors. eta vs tors. theta energy: -149.560 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1585.579163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.579163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.648738 (E_RNA) where: Base-Base interactions energy: -1127.024 where: short stacking energy: -496.783 Base-Backbone interact. energy: 6.019 local terms energy: -465.644102 where: bonds (distance) C4'-P energy: -82.045 bonds (distance) P-C4' energy: -81.509 flat angles C4'-P-C4' energy: -94.920 flat angles P-C4'-P energy: -63.584 tors. eta vs tors. theta energy: -143.586 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1538.187781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.187781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.187676 (E_RNA) where: Base-Base interactions energy: -1108.383 where: short stacking energy: -475.173 Base-Backbone interact. energy: -0.449 local terms energy: -430.355920 where: bonds (distance) C4'-P energy: -70.978 bonds (distance) P-C4' energy: -72.946 flat angles C4'-P-C4' energy: -93.528 flat angles P-C4'-P energy: -57.095 tors. eta vs tors. theta energy: -135.809 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1502.825287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.825287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.756587 (E_RNA) where: Base-Base interactions energy: -1061.596 where: short stacking energy: -461.739 Base-Backbone interact. energy: -2.004 local terms energy: -441.156159 where: bonds (distance) C4'-P energy: -69.815 bonds (distance) P-C4' energy: -78.023 flat angles C4'-P-C4' energy: -88.540 flat angles P-C4'-P energy: -65.341 tors. eta vs tors. theta energy: -139.438 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1425.200759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.200759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.613010 (E_RNA) where: Base-Base interactions energy: -1001.121 where: short stacking energy: -422.106 Base-Backbone interact. energy: 0.064 local terms energy: -426.555748 where: bonds (distance) C4'-P energy: -74.912 bonds (distance) P-C4' energy: -77.977 flat angles C4'-P-C4' energy: -85.024 flat angles P-C4'-P energy: -57.913 tors. eta vs tors. theta energy: -130.730 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1418.726584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.726584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.941773 (E_RNA) where: Base-Base interactions energy: -1012.713 where: short stacking energy: -437.399 Base-Backbone interact. energy: -0.528 local terms energy: -406.700172 where: bonds (distance) C4'-P energy: -75.816 bonds (distance) P-C4' energy: -72.149 flat angles C4'-P-C4' energy: -84.293 flat angles P-C4'-P energy: -48.558 tors. eta vs tors. theta energy: -125.884 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1399.945824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.945824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.599202 (E_RNA) where: Base-Base interactions energy: -1002.214 where: short stacking energy: -440.878 Base-Backbone interact. energy: -2.300 local terms energy: -397.084475 where: bonds (distance) C4'-P energy: -58.500 bonds (distance) P-C4' energy: -62.834 flat angles C4'-P-C4' energy: -88.323 flat angles P-C4'-P energy: -56.066 tors. eta vs tors. theta energy: -131.361 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1274.760060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.760060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.798377 (E_RNA) where: Base-Base interactions energy: -884.969 where: short stacking energy: -376.783 Base-Backbone interact. energy: 0.326 local terms energy: -391.155929 where: bonds (distance) C4'-P energy: -70.710 bonds (distance) P-C4' energy: -74.653 flat angles C4'-P-C4' energy: -76.102 flat angles P-C4'-P energy: -59.342 tors. eta vs tors. theta energy: -110.349 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1242.067825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.067825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.771416 (E_RNA) where: Base-Base interactions energy: -878.759 where: short stacking energy: -374.204 Base-Backbone interact. energy: -1.144 local terms energy: -362.868216 where: bonds (distance) C4'-P energy: -66.481 bonds (distance) P-C4' energy: -63.894 flat angles C4'-P-C4' energy: -81.278 flat angles P-C4'-P energy: -51.464 tors. eta vs tors. theta energy: -99.750 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1173.972583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.972583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.300726 (E_RNA) where: Base-Base interactions energy: -815.054 where: short stacking energy: -361.204 Base-Backbone interact. energy: -1.719 local terms energy: -358.527713 where: bonds (distance) C4'-P energy: -65.521 bonds (distance) P-C4' energy: -60.762 flat angles C4'-P-C4' energy: -76.611 flat angles P-C4'-P energy: -57.815 tors. eta vs tors. theta energy: -97.819 Dist. restrs. and SS energy: 1.328 (S_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: 233 Temperature: 0.900000 Total energy: -1616.934443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.934443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.314174 (E_RNA) where: Base-Base interactions energy: -1133.392 where: short stacking energy: -498.041 Base-Backbone interact. energy: -1.652 local terms energy: -482.270986 where: bonds (distance) C4'-P energy: -87.066 bonds (distance) P-C4' energy: -86.088 flat angles C4'-P-C4' energy: -95.766 flat angles P-C4'-P energy: -61.450 tors. eta vs tors. theta energy: -151.902 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1565.779754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.779754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.219378 (E_RNA) where: Base-Base interactions energy: -1114.383 where: short stacking energy: -482.132 Base-Backbone interact. energy: -1.404 local terms energy: -450.432751 where: bonds (distance) C4'-P energy: -83.276 bonds (distance) P-C4' energy: -69.493 flat angles C4'-P-C4' energy: -91.705 flat angles P-C4'-P energy: -58.925 tors. eta vs tors. theta energy: -147.035 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1516.979461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.979461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.025880 (E_RNA) where: Base-Base interactions energy: -1085.049 where: short stacking energy: -464.590 Base-Backbone interact. energy: -1.293 local terms energy: -431.683735 where: bonds (distance) C4'-P energy: -75.758 bonds (distance) P-C4' energy: -71.804 flat angles C4'-P-C4' energy: -92.191 flat angles P-C4'-P energy: -62.078 tors. eta vs tors. theta energy: -129.853 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1508.019000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.019000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.729294 (E_RNA) where: Base-Base interactions energy: -1080.472 where: short stacking energy: -471.374 Base-Backbone interact. energy: -0.326 local terms energy: -429.931512 where: bonds (distance) C4'-P energy: -76.850 bonds (distance) P-C4' energy: -68.866 flat angles C4'-P-C4' energy: -92.910 flat angles P-C4'-P energy: -56.579 tors. eta vs tors. theta energy: -134.727 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1415.068820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.068820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.062918 (E_RNA) where: Base-Base interactions energy: -1005.932 where: short stacking energy: -442.130 Base-Backbone interact. energy: 2.275 local terms energy: -413.406282 where: bonds (distance) C4'-P energy: -67.387 bonds (distance) P-C4' energy: -68.947 flat angles C4'-P-C4' energy: -86.162 flat angles P-C4'-P energy: -64.137 tors. eta vs tors. theta energy: -126.774 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1447.683689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.683689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.726516 (E_RNA) where: Base-Base interactions energy: -1024.604 where: short stacking energy: -430.047 Base-Backbone interact. energy: -1.515 local terms energy: -423.607453 where: bonds (distance) C4'-P energy: -72.540 bonds (distance) P-C4' energy: -77.246 flat angles C4'-P-C4' energy: -84.429 flat angles P-C4'-P energy: -54.840 tors. eta vs tors. theta energy: -134.552 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1390.667523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.667523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.588071 (E_RNA) where: Base-Base interactions energy: -1002.367 where: short stacking energy: -415.535 Base-Backbone interact. energy: -1.223 local terms energy: -388.997539 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -77.044 flat angles C4'-P-C4' energy: -86.094 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -128.112 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1301.827667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.827667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.106492 (E_RNA) where: Base-Base interactions energy: -895.880 where: short stacking energy: -377.246 Base-Backbone interact. energy: -1.535 local terms energy: -405.691617 where: bonds (distance) C4'-P energy: -60.170 bonds (distance) P-C4' energy: -77.879 flat angles C4'-P-C4' energy: -93.284 flat angles P-C4'-P energy: -63.588 tors. eta vs tors. theta energy: -110.770 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1213.218056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.218056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.224298 (E_RNA) where: Base-Base interactions energy: -855.187 where: short stacking energy: -348.324 Base-Backbone interact. energy: -1.520 local terms energy: -358.517021 where: bonds (distance) C4'-P energy: -73.985 bonds (distance) P-C4' energy: -65.091 flat angles C4'-P-C4' energy: -76.435 flat angles P-C4'-P energy: -48.035 tors. eta vs tors. theta energy: -94.972 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1148.008769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.008769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.430174 (E_RNA) where: Base-Base interactions energy: -797.999 where: short stacking energy: -336.927 Base-Backbone interact. energy: 3.298 local terms energy: -354.728520 where: bonds (distance) C4'-P energy: -70.297 bonds (distance) P-C4' energy: -70.235 flat angles C4'-P-C4' energy: -70.806 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -96.054 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1600.706260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.706260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.300121 (E_RNA) where: Base-Base interactions energy: -1117.667 where: short stacking energy: -500.589 Base-Backbone interact. energy: -0.096 local terms energy: -483.536612 where: bonds (distance) C4'-P energy: -84.951 bonds (distance) P-C4' energy: -80.804 flat angles C4'-P-C4' energy: -99.693 flat angles P-C4'-P energy: -68.280 tors. eta vs tors. theta energy: -149.809 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1586.557814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.557814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.116634 (E_RNA) where: Base-Base interactions energy: -1111.759 where: short stacking energy: -487.849 Base-Backbone interact. energy: -1.648 local terms energy: -473.708747 where: bonds (distance) C4'-P energy: -79.442 bonds (distance) P-C4' energy: -86.521 flat angles C4'-P-C4' energy: -97.417 flat angles P-C4'-P energy: -65.259 tors. eta vs tors. theta energy: -145.070 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1547.213655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.213655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.869231 (E_RNA) where: Base-Base interactions energy: -1079.693 where: short stacking energy: -462.756 Base-Backbone interact. energy: -0.454 local terms energy: -468.722459 where: bonds (distance) C4'-P energy: -79.163 bonds (distance) P-C4' energy: -80.341 flat angles C4'-P-C4' energy: -94.078 flat angles P-C4'-P energy: -71.623 tors. eta vs tors. theta energy: -143.518 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1507.207999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.207999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.744759 (E_RNA) where: Base-Base interactions energy: -1080.540 where: short stacking energy: -457.795 Base-Backbone interact. energy: -0.339 local terms energy: -430.865743 where: bonds (distance) C4'-P energy: -77.657 bonds (distance) P-C4' energy: -67.899 flat angles C4'-P-C4' energy: -90.352 flat angles P-C4'-P energy: -61.415 tors. eta vs tors. theta energy: -133.543 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1428.152580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.152580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.123777 (E_RNA) where: Base-Base interactions energy: -1037.844 where: short stacking energy: -441.221 Base-Backbone interact. energy: -1.183 local terms energy: -390.096931 where: bonds (distance) C4'-P energy: -69.749 bonds (distance) P-C4' energy: -65.420 flat angles C4'-P-C4' energy: -72.727 flat angles P-C4'-P energy: -55.957 tors. eta vs tors. theta energy: -126.245 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1460.470731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.470731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.054005 (E_RNA) where: Base-Base interactions energy: -1027.199 where: short stacking energy: -434.098 Base-Backbone interact. energy: -2.421 local terms energy: -433.434020 where: bonds (distance) C4'-P energy: -77.691 bonds (distance) P-C4' energy: -78.017 flat angles C4'-P-C4' energy: -85.186 flat angles P-C4'-P energy: -56.042 tors. eta vs tors. theta energy: -136.497 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1370.136363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.136363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.489246 (E_RNA) where: Base-Base interactions energy: -978.904 where: short stacking energy: -422.638 Base-Backbone interact. energy: -0.258 local terms energy: -392.327437 where: bonds (distance) C4'-P energy: -63.995 bonds (distance) P-C4' energy: -64.014 flat angles C4'-P-C4' energy: -89.079 flat angles P-C4'-P energy: -47.616 tors. eta vs tors. theta energy: -127.623 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1286.945918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.945918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.411007 (E_RNA) where: Base-Base interactions energy: -935.302 where: short stacking energy: -379.069 Base-Backbone interact. energy: 2.762 local terms energy: -356.871487 where: bonds (distance) C4'-P energy: -56.109 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -75.516 flat angles P-C4'-P energy: -52.242 tors. eta vs tors. theta energy: -104.754 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1209.240032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.240032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.782260 (E_RNA) where: Base-Base interactions energy: -867.959 where: short stacking energy: -361.487 Base-Backbone interact. energy: -1.760 local terms energy: -340.063185 where: bonds (distance) C4'-P energy: -65.211 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -53.559 tors. eta vs tors. theta energy: -100.676 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1133.181161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.181161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.005227 (E_RNA) where: Base-Base interactions energy: -787.610 where: short stacking energy: -336.306 Base-Backbone interact. energy: -1.497 local terms energy: -344.897948 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -72.513 flat angles C4'-P-C4' energy: -72.171 flat angles P-C4'-P energy: -56.417 tors. eta vs tors. theta energy: -90.353 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1604.888769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.888769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.737421 (E_RNA) where: Base-Base interactions energy: -1129.017 where: short stacking energy: -504.500 Base-Backbone interact. energy: -1.015 local terms energy: -475.706178 where: bonds (distance) C4'-P energy: -72.337 bonds (distance) P-C4' energy: -85.009 flat angles C4'-P-C4' energy: -101.314 flat angles P-C4'-P energy: -64.045 tors. eta vs tors. theta energy: -153.001 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1569.117347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.117347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.201858 (E_RNA) where: Base-Base interactions energy: -1116.785 where: short stacking energy: -484.189 Base-Backbone interact. energy: -0.882 local terms energy: -452.534628 where: bonds (distance) C4'-P energy: -75.371 bonds (distance) P-C4' energy: -82.134 flat angles C4'-P-C4' energy: -89.643 flat angles P-C4'-P energy: -58.743 tors. eta vs tors. theta energy: -146.643 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1566.314549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.314549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.536921 (E_RNA) where: Base-Base interactions energy: -1126.888 where: short stacking energy: -494.603 Base-Backbone interact. energy: 1.063 local terms energy: -441.711726 where: bonds (distance) C4'-P energy: -73.132 bonds (distance) P-C4' energy: -81.353 flat angles C4'-P-C4' energy: -82.998 flat angles P-C4'-P energy: -61.558 tors. eta vs tors. theta energy: -142.671 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1506.490261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.490261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.468450 (E_RNA) where: Base-Base interactions energy: -1090.235 where: short stacking energy: -468.365 Base-Backbone interact. energy: -1.196 local terms energy: -417.036962 where: bonds (distance) C4'-P energy: -66.491 bonds (distance) P-C4' energy: -70.297 flat angles C4'-P-C4' energy: -82.662 flat angles P-C4'-P energy: -60.980 tors. eta vs tors. theta energy: -136.607 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1439.073737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.073737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.954923 (E_RNA) where: Base-Base interactions energy: -1030.754 where: short stacking energy: -441.071 Base-Backbone interact. energy: 0.791 local terms energy: -409.992154 where: bonds (distance) C4'-P energy: -72.852 bonds (distance) P-C4' energy: -65.630 flat angles C4'-P-C4' energy: -87.154 flat angles P-C4'-P energy: -57.934 tors. eta vs tors. theta energy: -126.422 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1420.000040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.000040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.841933 (E_RNA) where: Base-Base interactions energy: -1020.756 where: short stacking energy: -439.893 Base-Backbone interact. energy: -1.050 local terms energy: -400.035021 where: bonds (distance) C4'-P energy: -70.643 bonds (distance) P-C4' energy: -61.783 flat angles C4'-P-C4' energy: -83.115 flat angles P-C4'-P energy: -50.147 tors. eta vs tors. theta energy: -134.347 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1371.272674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.272674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.233205 (E_RNA) where: Base-Base interactions energy: -997.576 where: short stacking energy: -425.688 Base-Backbone interact. energy: -1.760 local terms energy: -373.897430 where: bonds (distance) C4'-P energy: -64.345 bonds (distance) P-C4' energy: -58.470 flat angles C4'-P-C4' energy: -76.069 flat angles P-C4'-P energy: -51.214 tors. eta vs tors. theta energy: -123.799 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1256.980251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.980251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.419468 (E_RNA) where: Base-Base interactions energy: -904.464 where: short stacking energy: -371.138 Base-Backbone interact. energy: -0.614 local terms energy: -353.342150 where: bonds (distance) C4'-P energy: -66.533 bonds (distance) P-C4' energy: -57.738 flat angles C4'-P-C4' energy: -75.269 flat angles P-C4'-P energy: -50.501 tors. eta vs tors. theta energy: -103.302 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1214.458393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.458393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.371234 (E_RNA) where: Base-Base interactions energy: -875.030 where: short stacking energy: -350.105 Base-Backbone interact. energy: 0.521 local terms energy: -340.862125 where: bonds (distance) C4'-P energy: -62.498 bonds (distance) P-C4' energy: -61.116 flat angles C4'-P-C4' energy: -75.763 flat angles P-C4'-P energy: -50.233 tors. eta vs tors. theta energy: -91.252 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1167.688356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.688356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.202916 (E_RNA) where: Base-Base interactions energy: -810.539 where: short stacking energy: -339.675 Base-Backbone interact. energy: 0.894 local terms energy: -359.557950 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -75.017 flat angles C4'-P-C4' energy: -83.568 flat angles P-C4'-P energy: -53.704 tors. eta vs tors. theta energy: -100.094 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1589.482595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.482595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.058325 (E_RNA) where: Base-Base interactions energy: -1126.278 where: short stacking energy: -488.998 Base-Backbone interact. energy: -0.555 local terms energy: -463.225195 where: bonds (distance) C4'-P energy: -72.797 bonds (distance) P-C4' energy: -82.766 flat angles C4'-P-C4' energy: -100.946 flat angles P-C4'-P energy: -59.991 tors. eta vs tors. theta energy: -146.725 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1560.792465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.792465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.786075 (E_RNA) where: Base-Base interactions energy: -1129.802 where: short stacking energy: -487.172 Base-Backbone interact. energy: 0.008 local terms energy: -432.992597 where: bonds (distance) C4'-P energy: -66.480 bonds (distance) P-C4' energy: -72.078 flat angles C4'-P-C4' energy: -97.693 flat angles P-C4'-P energy: -57.876 tors. eta vs tors. theta energy: -138.866 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1530.671386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.671386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.071869 (E_RNA) where: Base-Base interactions energy: -1101.554 where: short stacking energy: -469.669 Base-Backbone interact. energy: -0.320 local terms energy: -429.197797 where: bonds (distance) C4'-P energy: -69.938 bonds (distance) P-C4' energy: -69.418 flat angles C4'-P-C4' energy: -86.401 flat angles P-C4'-P energy: -60.207 tors. eta vs tors. theta energy: -143.234 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1487.537481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.537481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.820698 (E_RNA) where: Base-Base interactions energy: -1080.659 where: short stacking energy: -443.621 Base-Backbone interact. energy: -2.785 local terms energy: -405.376498 where: bonds (distance) C4'-P energy: -71.928 bonds (distance) P-C4' energy: -70.115 flat angles C4'-P-C4' energy: -84.252 flat angles P-C4'-P energy: -49.862 tors. eta vs tors. theta energy: -129.218 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1404.476082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.476082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.478155 (E_RNA) where: Base-Base interactions energy: -973.173 where: short stacking energy: -430.124 Base-Backbone interact. energy: -1.282 local terms energy: -431.024012 where: bonds (distance) C4'-P energy: -76.601 bonds (distance) P-C4' energy: -69.759 flat angles C4'-P-C4' energy: -92.641 flat angles P-C4'-P energy: -64.985 tors. eta vs tors. theta energy: -127.039 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1419.861759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.861759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.468190 (E_RNA) where: Base-Base interactions energy: -1003.926 where: short stacking energy: -435.453 Base-Backbone interact. energy: -0.928 local terms energy: -415.614722 where: bonds (distance) C4'-P energy: -74.566 bonds (distance) P-C4' energy: -76.955 flat angles C4'-P-C4' energy: -80.157 flat angles P-C4'-P energy: -52.386 tors. eta vs tors. theta energy: -131.549 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1385.042444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.042444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.781746 (E_RNA) where: Base-Base interactions energy: -992.255 where: short stacking energy: -429.105 Base-Backbone interact. energy: -1.550 local terms energy: -392.976917 where: bonds (distance) C4'-P energy: -74.486 bonds (distance) P-C4' energy: -69.026 flat angles C4'-P-C4' energy: -86.064 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -118.010 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1256.871611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.871611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.257495 (E_RNA) where: Base-Base interactions energy: -895.225 where: short stacking energy: -364.695 Base-Backbone interact. energy: -0.390 local terms energy: -362.642348 where: bonds (distance) C4'-P energy: -70.583 bonds (distance) P-C4' energy: -59.446 flat angles C4'-P-C4' energy: -74.817 flat angles P-C4'-P energy: -49.049 tors. eta vs tors. theta energy: -108.748 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1208.437943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.437943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.322523 (E_RNA) where: Base-Base interactions energy: -832.951 where: short stacking energy: -381.867 Base-Backbone interact. energy: -1.308 local terms energy: -376.063276 where: bonds (distance) C4'-P energy: -74.899 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -85.807 flat angles P-C4'-P energy: -55.897 tors. eta vs tors. theta energy: -111.783 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1196.315555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.315555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.226156 (E_RNA) where: Base-Base interactions energy: -873.405 where: short stacking energy: -367.873 Base-Backbone interact. energy: 0.263 local terms energy: -324.083853 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -60.534 flat angles C4'-P-C4' energy: -68.015 flat angles P-C4'-P energy: -44.838 tors. eta vs tors. theta energy: -101.362 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1605.962269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.962269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.545551 (E_RNA) where: Base-Base interactions energy: -1124.522 where: short stacking energy: -493.335 Base-Backbone interact. energy: -1.177 local terms energy: -480.846199 where: bonds (distance) C4'-P energy: -87.985 bonds (distance) P-C4' energy: -69.993 flat angles C4'-P-C4' energy: -101.653 flat angles P-C4'-P energy: -73.627 tors. eta vs tors. theta energy: -147.588 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1575.040943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.040943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.596959 (E_RNA) where: Base-Base interactions energy: -1097.107 where: short stacking energy: -476.467 Base-Backbone interact. energy: -2.402 local terms energy: -478.087683 where: bonds (distance) C4'-P energy: -87.899 bonds (distance) P-C4' energy: -81.820 flat angles C4'-P-C4' energy: -97.666 flat angles P-C4'-P energy: -69.747 tors. eta vs tors. theta energy: -140.955 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1553.375295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.375295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.226277 (E_RNA) where: Base-Base interactions energy: -1094.081 where: short stacking energy: -472.409 Base-Backbone interact. energy: -2.733 local terms energy: -457.412612 where: bonds (distance) C4'-P energy: -80.139 bonds (distance) P-C4' energy: -71.823 flat angles C4'-P-C4' energy: -92.739 flat angles P-C4'-P energy: -66.527 tors. eta vs tors. theta energy: -146.185 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1487.755897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.755897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.252763 (E_RNA) where: Base-Base interactions energy: -1062.608 where: short stacking energy: -457.992 Base-Backbone interact. energy: -1.607 local terms energy: -425.038369 where: bonds (distance) C4'-P energy: -68.311 bonds (distance) P-C4' energy: -71.214 flat angles C4'-P-C4' energy: -86.861 flat angles P-C4'-P energy: -60.710 tors. eta vs tors. theta energy: -137.943 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1413.145220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.145220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.738866 (E_RNA) where: Base-Base interactions energy: -983.418 where: short stacking energy: -429.989 Base-Backbone interact. energy: -0.501 local terms energy: -430.820019 where: bonds (distance) C4'-P energy: -76.626 bonds (distance) P-C4' energy: -90.997 flat angles C4'-P-C4' energy: -80.669 flat angles P-C4'-P energy: -62.110 tors. eta vs tors. theta energy: -120.418 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1423.685536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.685536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.982335 (E_RNA) where: Base-Base interactions energy: -1016.401 where: short stacking energy: -439.453 Base-Backbone interact. energy: 0.613 local terms energy: -409.194498 where: bonds (distance) C4'-P energy: -66.871 bonds (distance) P-C4' energy: -66.290 flat angles C4'-P-C4' energy: -90.197 flat angles P-C4'-P energy: -56.619 tors. eta vs tors. theta energy: -129.219 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1327.936308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.936308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.105662 (E_RNA) where: Base-Base interactions energy: -954.199 where: short stacking energy: -405.679 Base-Backbone interact. energy: -0.857 local terms energy: -374.049948 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -64.489 flat angles C4'-P-C4' energy: -80.563 flat angles P-C4'-P energy: -54.753 tors. eta vs tors. theta energy: -114.336 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1251.447680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.447680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.126436 (E_RNA) where: Base-Base interactions energy: -880.493 where: short stacking energy: -382.146 Base-Backbone interact. energy: 0.248 local terms energy: -372.881854 where: bonds (distance) C4'-P energy: -75.983 bonds (distance) P-C4' energy: -73.317 flat angles C4'-P-C4' energy: -86.711 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -98.098 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1198.278837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.278837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.509040 (E_RNA) where: Base-Base interactions energy: -832.603 where: short stacking energy: -366.241 Base-Backbone interact. energy: -0.651 local terms energy: -366.254303 where: bonds (distance) C4'-P energy: -64.006 bonds (distance) P-C4' energy: -64.425 flat angles C4'-P-C4' energy: -84.909 flat angles P-C4'-P energy: -55.400 tors. eta vs tors. theta energy: -97.515 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1184.236353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.236353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.186863 (E_RNA) where: Base-Base interactions energy: -849.177 where: short stacking energy: -375.831 Base-Backbone interact. energy: -0.136 local terms energy: -336.873623 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -79.197 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -102.998 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1606.297745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.297745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.741011 (E_RNA) where: Base-Base interactions energy: -1133.608 where: short stacking energy: -497.758 Base-Backbone interact. energy: -0.198 local terms energy: -472.934536 where: bonds (distance) C4'-P energy: -81.130 bonds (distance) P-C4' energy: -78.159 flat angles C4'-P-C4' energy: -97.357 flat angles P-C4'-P energy: -67.380 tors. eta vs tors. theta energy: -148.908 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1577.650054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.650054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.219800 (E_RNA) where: Base-Base interactions energy: -1126.808 where: short stacking energy: -483.714 Base-Backbone interact. energy: -0.876 local terms energy: -451.535489 where: bonds (distance) C4'-P energy: -73.471 bonds (distance) P-C4' energy: -80.811 flat angles C4'-P-C4' energy: -88.995 flat angles P-C4'-P energy: -62.675 tors. eta vs tors. theta energy: -145.584 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1543.318224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.318224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.717092 (E_RNA) where: Base-Base interactions energy: -1088.824 where: short stacking energy: -474.036 Base-Backbone interact. energy: -0.569 local terms energy: -454.323819 where: bonds (distance) C4'-P energy: -76.145 bonds (distance) P-C4' energy: -71.373 flat angles C4'-P-C4' energy: -93.776 flat angles P-C4'-P energy: -68.693 tors. eta vs tors. theta energy: -144.337 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1523.384417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.384417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.697213 (E_RNA) where: Base-Base interactions energy: -1106.238 where: short stacking energy: -466.190 Base-Backbone interact. energy: -0.956 local terms energy: -417.502806 where: bonds (distance) C4'-P energy: -79.285 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -85.125 flat angles P-C4'-P energy: -59.144 tors. eta vs tors. theta energy: -136.763 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1454.426390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.426390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.384447 (E_RNA) where: Base-Base interactions energy: -1027.660 where: short stacking energy: -444.563 Base-Backbone interact. energy: -1.404 local terms energy: -426.321026 where: bonds (distance) C4'-P energy: -66.597 bonds (distance) P-C4' energy: -80.342 flat angles C4'-P-C4' energy: -83.081 flat angles P-C4'-P energy: -63.168 tors. eta vs tors. theta energy: -133.133 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1387.931364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.931364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.662509 (E_RNA) where: Base-Base interactions energy: -981.951 where: short stacking energy: -440.006 Base-Backbone interact. energy: -0.629 local terms energy: -407.082104 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -67.408 flat angles C4'-P-C4' energy: -89.805 flat angles P-C4'-P energy: -66.011 tors. eta vs tors. theta energy: -129.132 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1348.638552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.638552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.711844 (E_RNA) where: Base-Base interactions energy: -976.053 where: short stacking energy: -418.953 Base-Backbone interact. energy: -1.516 local terms energy: -372.143034 where: bonds (distance) C4'-P energy: -67.708 bonds (distance) P-C4' energy: -63.871 flat angles C4'-P-C4' energy: -77.404 flat angles P-C4'-P energy: -55.196 tors. eta vs tors. theta energy: -107.963 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1230.642985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.642985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.105130 (E_RNA) where: Base-Base interactions energy: -873.027 where: short stacking energy: -369.753 Base-Backbone interact. energy: -1.667 local terms energy: -358.410875 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -77.858 flat angles C4'-P-C4' energy: -72.859 flat angles P-C4'-P energy: -61.590 tors. eta vs tors. theta energy: -95.578 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1170.644051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.644051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.804537 (E_RNA) where: Base-Base interactions energy: -836.624 where: short stacking energy: -361.010 Base-Backbone interact. energy: 0.074 local terms energy: -334.254729 where: bonds (distance) C4'-P energy: -64.399 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -79.949 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -89.585 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1157.751874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.751874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.254544 (E_RNA) where: Base-Base interactions energy: -818.761 where: short stacking energy: -335.762 Base-Backbone interact. energy: -1.211 local terms energy: -338.283220 where: bonds (distance) C4'-P energy: -58.189 bonds (distance) P-C4' energy: -59.836 flat angles C4'-P-C4' energy: -75.511 flat angles P-C4'-P energy: -50.901 tors. eta vs tors. theta energy: -93.845 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1598.313677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.313677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.982604 (E_RNA) where: Base-Base interactions energy: -1140.096 where: short stacking energy: -494.088 Base-Backbone interact. energy: 0.135 local terms energy: -459.021701 where: bonds (distance) C4'-P energy: -74.710 bonds (distance) P-C4' energy: -74.248 flat angles C4'-P-C4' energy: -95.605 flat angles P-C4'-P energy: -69.627 tors. eta vs tors. theta energy: -144.832 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1584.632413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.632413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.764461 (E_RNA) where: Base-Base interactions energy: -1113.414 where: short stacking energy: -499.029 Base-Backbone interact. energy: -1.782 local terms energy: -470.568201 where: bonds (distance) C4'-P energy: -79.783 bonds (distance) P-C4' energy: -82.453 flat angles C4'-P-C4' energy: -98.000 flat angles P-C4'-P energy: -64.682 tors. eta vs tors. theta energy: -145.651 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1537.304224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.304224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.511179 (E_RNA) where: Base-Base interactions energy: -1101.832 where: short stacking energy: -479.906 Base-Backbone interact. energy: 0.174 local terms energy: -436.853083 where: bonds (distance) C4'-P energy: -69.985 bonds (distance) P-C4' energy: -77.539 flat angles C4'-P-C4' energy: -84.427 flat angles P-C4'-P energy: -57.715 tors. eta vs tors. theta energy: -147.187 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1540.380440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.380440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.813245 (E_RNA) where: Base-Base interactions energy: -1099.354 where: short stacking energy: -476.029 Base-Backbone interact. energy: -0.937 local terms energy: -441.521614 where: bonds (distance) C4'-P energy: -84.465 bonds (distance) P-C4' energy: -74.812 flat angles C4'-P-C4' energy: -90.539 flat angles P-C4'-P energy: -56.011 tors. eta vs tors. theta energy: -135.695 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1434.196009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.196009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.504301 (E_RNA) where: Base-Base interactions energy: -1004.136 where: short stacking energy: -457.665 Base-Backbone interact. energy: -0.827 local terms energy: -430.540941 where: bonds (distance) C4'-P energy: -70.651 bonds (distance) P-C4' energy: -76.729 flat angles C4'-P-C4' energy: -89.703 flat angles P-C4'-P energy: -62.868 tors. eta vs tors. theta energy: -130.590 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1367.660853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.660853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.478457 (E_RNA) where: Base-Base interactions energy: -936.049 where: short stacking energy: -409.404 Base-Backbone interact. energy: -1.065 local terms energy: -431.364669 where: bonds (distance) C4'-P energy: -70.635 bonds (distance) P-C4' energy: -74.189 flat angles C4'-P-C4' energy: -98.122 flat angles P-C4'-P energy: -68.409 tors. eta vs tors. theta energy: -120.009 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1375.094179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.094179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.644624 (E_RNA) where: Base-Base interactions energy: -968.984 where: short stacking energy: -409.429 Base-Backbone interact. energy: -0.285 local terms energy: -408.375261 where: bonds (distance) C4'-P energy: -77.896 bonds (distance) P-C4' energy: -70.400 flat angles C4'-P-C4' energy: -71.127 flat angles P-C4'-P energy: -63.307 tors. eta vs tors. theta energy: -125.646 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1272.311549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.311549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.826347 (E_RNA) where: Base-Base interactions energy: -911.938 where: short stacking energy: -370.305 Base-Backbone interact. energy: -0.223 local terms energy: -361.665547 where: bonds (distance) C4'-P energy: -61.726 bonds (distance) P-C4' energy: -64.762 flat angles C4'-P-C4' energy: -78.944 flat angles P-C4'-P energy: -56.135 tors. eta vs tors. theta energy: -100.098 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1136.834902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.834902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.664902 (E_RNA) where: Base-Base interactions energy: -809.073 where: short stacking energy: -335.232 Base-Backbone interact. energy: 0.613 local terms energy: -330.205072 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -61.375 flat angles C4'-P-C4' energy: -80.920 flat angles P-C4'-P energy: -44.435 tors. eta vs tors. theta energy: -87.768 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1168.771260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.771260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.211753 (E_RNA) where: Base-Base interactions energy: -831.126 where: short stacking energy: -346.765 Base-Backbone interact. energy: -0.151 local terms energy: -339.935045 where: bonds (distance) C4'-P energy: -63.270 bonds (distance) P-C4' energy: -62.677 flat angles C4'-P-C4' energy: -66.289 flat angles P-C4'-P energy: -46.373 tors. eta vs tors. theta energy: -101.326 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1591.234026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.234026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.325782 (E_RNA) where: Base-Base interactions energy: -1127.688 where: short stacking energy: -477.970 Base-Backbone interact. energy: -1.594 local terms energy: -463.043008 where: bonds (distance) C4'-P energy: -74.156 bonds (distance) P-C4' energy: -89.625 flat angles C4'-P-C4' energy: -94.393 flat angles P-C4'-P energy: -62.391 tors. eta vs tors. theta energy: -142.478 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1578.262510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.262510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.976057 (E_RNA) where: Base-Base interactions energy: -1118.148 where: short stacking energy: -478.895 Base-Backbone interact. energy: -0.516 local terms energy: -462.311713 where: bonds (distance) C4'-P energy: -78.373 bonds (distance) P-C4' energy: -80.454 flat angles C4'-P-C4' energy: -92.653 flat angles P-C4'-P energy: -68.045 tors. eta vs tors. theta energy: -142.787 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1557.917745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.917745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.953895 (E_RNA) where: Base-Base interactions energy: -1105.644 where: short stacking energy: -484.562 Base-Backbone interact. energy: -1.234 local terms energy: -452.076058 where: bonds (distance) C4'-P energy: -71.648 bonds (distance) P-C4' energy: -77.418 flat angles C4'-P-C4' energy: -96.199 flat angles P-C4'-P energy: -63.434 tors. eta vs tors. theta energy: -143.378 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1498.044549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.044549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.932968 (E_RNA) where: Base-Base interactions energy: -1067.125 where: short stacking energy: -461.528 Base-Backbone interact. energy: -0.535 local terms energy: -431.273746 where: bonds (distance) C4'-P energy: -75.636 bonds (distance) P-C4' energy: -82.225 flat angles C4'-P-C4' energy: -78.745 flat angles P-C4'-P energy: -56.460 tors. eta vs tors. theta energy: -138.208 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1430.360269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.360269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.156639 (E_RNA) where: Base-Base interactions energy: -1023.461 where: short stacking energy: -453.824 Base-Backbone interact. energy: -0.521 local terms energy: -408.174827 where: bonds (distance) C4'-P energy: -76.972 bonds (distance) P-C4' energy: -80.382 flat angles C4'-P-C4' energy: -85.376 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -130.072 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1369.589939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.589939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.981949 (E_RNA) where: Base-Base interactions energy: -990.010 where: short stacking energy: -440.048 Base-Backbone interact. energy: 1.789 local terms energy: -383.761232 where: bonds (distance) C4'-P energy: -56.958 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -83.683 flat angles P-C4'-P energy: -62.946 tors. eta vs tors. theta energy: -122.500 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1356.298243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.298243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.751101 (E_RNA) where: Base-Base interactions energy: -950.682 where: short stacking energy: -407.443 Base-Backbone interact. energy: 1.164 local terms energy: -409.233093 where: bonds (distance) C4'-P energy: -67.956 bonds (distance) P-C4' energy: -76.726 flat angles C4'-P-C4' energy: -78.248 flat angles P-C4'-P energy: -63.252 tors. eta vs tors. theta energy: -123.051 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1243.559937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.559937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.743843 (E_RNA) where: Base-Base interactions energy: -886.575 where: short stacking energy: -368.367 Base-Backbone interact. energy: 0.014 local terms energy: -359.183135 where: bonds (distance) C4'-P energy: -57.368 bonds (distance) P-C4' energy: -69.377 flat angles C4'-P-C4' energy: -74.543 flat angles P-C4'-P energy: -51.511 tors. eta vs tors. theta energy: -106.385 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1183.983358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.983358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.410289 (E_RNA) where: Base-Base interactions energy: -852.067 where: short stacking energy: -353.320 Base-Backbone interact. energy: -1.313 local terms energy: -333.030507 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -74.406 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -100.980 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1061.660060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.660060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.980389 (E_RNA) where: Base-Base interactions energy: -780.283 where: short stacking energy: -317.077 Base-Backbone interact. energy: -0.428 local terms energy: -281.269592 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -68.405 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -78.410 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1616.149171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.149171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.239378 (E_RNA) where: Base-Base interactions energy: -1142.699 where: short stacking energy: -500.950 Base-Backbone interact. energy: -0.680 local terms energy: -474.860114 where: bonds (distance) C4'-P energy: -88.567 bonds (distance) P-C4' energy: -78.584 flat angles C4'-P-C4' energy: -97.708 flat angles P-C4'-P energy: -60.319 tors. eta vs tors. theta energy: -149.682 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1583.700015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.700015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.637971 (E_RNA) where: Base-Base interactions energy: -1127.993 where: short stacking energy: -498.328 Base-Backbone interact. energy: -1.490 local terms energy: -455.155485 where: bonds (distance) C4'-P energy: -74.414 bonds (distance) P-C4' energy: -73.659 flat angles C4'-P-C4' energy: -101.277 flat angles P-C4'-P energy: -64.691 tors. eta vs tors. theta energy: -141.115 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1528.988261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.988261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.089921 (E_RNA) where: Base-Base interactions energy: -1080.429 where: short stacking energy: -475.372 Base-Backbone interact. energy: -1.085 local terms energy: -450.576400 where: bonds (distance) C4'-P energy: -74.682 bonds (distance) P-C4' energy: -75.971 flat angles C4'-P-C4' energy: -94.498 flat angles P-C4'-P energy: -58.804 tors. eta vs tors. theta energy: -146.622 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1500.270123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.270123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.552743 (E_RNA) where: Base-Base interactions energy: -1082.017 where: short stacking energy: -445.851 Base-Backbone interact. energy: -1.032 local terms energy: -418.504118 where: bonds (distance) C4'-P energy: -72.884 bonds (distance) P-C4' energy: -73.827 flat angles C4'-P-C4' energy: -83.338 flat angles P-C4'-P energy: -61.996 tors. eta vs tors. theta energy: -126.458 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1420.173329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.173329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.532846 (E_RNA) where: Base-Base interactions energy: -991.866 where: short stacking energy: -423.595 Base-Backbone interact. energy: -0.463 local terms energy: -429.204320 where: bonds (distance) C4'-P energy: -73.515 bonds (distance) P-C4' energy: -76.171 flat angles C4'-P-C4' energy: -84.885 flat angles P-C4'-P energy: -57.739 tors. eta vs tors. theta energy: -136.893 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1395.907159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.907159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.769030 (E_RNA) where: Base-Base interactions energy: -985.041 where: short stacking energy: -422.965 Base-Backbone interact. energy: -1.994 local terms energy: -409.733766 where: bonds (distance) C4'-P energy: -74.315 bonds (distance) P-C4' energy: -77.489 flat angles C4'-P-C4' energy: -82.324 flat angles P-C4'-P energy: -52.914 tors. eta vs tors. theta energy: -122.692 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1324.511154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.511154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.130148 (E_RNA) where: Base-Base interactions energy: -935.225 where: short stacking energy: -396.818 Base-Backbone interact. energy: 0.249 local terms energy: -390.154511 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -72.342 flat angles C4'-P-C4' energy: -88.265 flat angles P-C4'-P energy: -48.790 tors. eta vs tors. theta energy: -122.439 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1263.795434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.795434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.580500 (E_RNA) where: Base-Base interactions energy: -917.102 where: short stacking energy: -369.601 Base-Backbone interact. energy: 0.648 local terms energy: -349.126488 where: bonds (distance) C4'-P energy: -58.526 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -72.810 flat angles P-C4'-P energy: -51.313 tors. eta vs tors. theta energy: -101.796 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1185.365363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.365363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.154670 (E_RNA) where: Base-Base interactions energy: -841.071 where: short stacking energy: -339.281 Base-Backbone interact. energy: -1.085 local terms energy: -343.998815 where: bonds (distance) C4'-P energy: -72.631 bonds (distance) P-C4' energy: -66.008 flat angles C4'-P-C4' energy: -74.125 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -87.355 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1091.626636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.626636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.679861 (E_RNA) where: Base-Base interactions energy: -752.942 where: short stacking energy: -316.070 Base-Backbone interact. energy: 4.330 local terms energy: -344.067323 where: bonds (distance) C4'-P energy: -75.516 bonds (distance) P-C4' energy: -74.912 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -51.502 tors. eta vs tors. theta energy: -77.999 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1600.692124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.692124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.571973 (E_RNA) where: Base-Base interactions energy: -1128.775 where: short stacking energy: -489.089 Base-Backbone interact. energy: 0.521 local terms energy: -473.317973 where: bonds (distance) C4'-P energy: -82.467 bonds (distance) P-C4' energy: -85.026 flat angles C4'-P-C4' energy: -96.607 flat angles P-C4'-P energy: -65.271 tors. eta vs tors. theta energy: -143.948 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1558.316845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.316845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.404401 (E_RNA) where: Base-Base interactions energy: -1101.993 where: short stacking energy: -483.470 Base-Backbone interact. energy: -0.534 local terms energy: -456.877662 where: bonds (distance) C4'-P energy: -73.309 bonds (distance) P-C4' energy: -83.746 flat angles C4'-P-C4' energy: -90.511 flat angles P-C4'-P energy: -64.681 tors. eta vs tors. theta energy: -144.631 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1555.121379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.121379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.519367 (E_RNA) where: Base-Base interactions energy: -1114.909 where: short stacking energy: -494.124 Base-Backbone interact. energy: -1.023 local terms energy: -440.587630 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -82.658 flat angles C4'-P-C4' energy: -95.310 flat angles P-C4'-P energy: -59.449 tors. eta vs tors. theta energy: -145.535 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1503.626395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.626395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.970282 (E_RNA) where: Base-Base interactions energy: -1069.398 where: short stacking energy: -454.872 Base-Backbone interact. energy: -0.854 local terms energy: -434.719154 where: bonds (distance) C4'-P energy: -69.529 bonds (distance) P-C4' energy: -77.313 flat angles C4'-P-C4' energy: -93.075 flat angles P-C4'-P energy: -61.061 tors. eta vs tors. theta energy: -133.741 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1423.604518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.604518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.542591 (E_RNA) where: Base-Base interactions energy: -995.901 where: short stacking energy: -426.608 Base-Backbone interact. energy: 1.495 local terms energy: -430.136257 where: bonds (distance) C4'-P energy: -78.418 bonds (distance) P-C4' energy: -74.121 flat angles C4'-P-C4' energy: -84.219 flat angles P-C4'-P energy: -56.962 tors. eta vs tors. theta energy: -136.417 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1371.002640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.002640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.629139 (E_RNA) where: Base-Base interactions energy: -961.535 where: short stacking energy: -415.224 Base-Backbone interact. energy: -2.088 local terms energy: -409.006137 where: bonds (distance) C4'-P energy: -73.669 bonds (distance) P-C4' energy: -69.697 flat angles C4'-P-C4' energy: -83.123 flat angles P-C4'-P energy: -66.630 tors. eta vs tors. theta energy: -115.887 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1334.462344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.462344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.082115 (E_RNA) where: Base-Base interactions energy: -952.070 where: short stacking energy: -395.011 Base-Backbone interact. energy: -1.013 local terms energy: -382.999629 where: bonds (distance) C4'-P energy: -75.340 bonds (distance) P-C4' energy: -62.053 flat angles C4'-P-C4' energy: -83.966 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -116.974 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1231.294877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.294877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.816349 (E_RNA) where: Base-Base interactions energy: -865.985 where: short stacking energy: -357.064 Base-Backbone interact. energy: -0.955 local terms energy: -365.876047 where: bonds (distance) C4'-P energy: -64.863 bonds (distance) P-C4' energy: -71.276 flat angles C4'-P-C4' energy: -77.003 flat angles P-C4'-P energy: -44.637 tors. eta vs tors. theta energy: -108.096 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1191.496565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.496565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.055786 (E_RNA) where: Base-Base interactions energy: -847.383 where: short stacking energy: -354.146 Base-Backbone interact. energy: 0.812 local terms energy: -346.484802 where: bonds (distance) C4'-P energy: -66.528 bonds (distance) P-C4' energy: -62.281 flat angles C4'-P-C4' energy: -81.294 flat angles P-C4'-P energy: -47.015 tors. eta vs tors. theta energy: -89.366 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1088.453373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.453373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.161897 (E_RNA) where: Base-Base interactions energy: -756.766 where: short stacking energy: -341.640 Base-Backbone interact. energy: 0.342 local terms energy: -333.737471 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -72.980 flat angles P-C4'-P energy: -61.016 tors. eta vs tors. theta energy: -87.709 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1615.644680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.644680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.120777 (E_RNA) where: Base-Base interactions energy: -1145.065 where: short stacking energy: -501.845 Base-Backbone interact. energy: -2.449 local terms energy: -469.606725 where: bonds (distance) C4'-P energy: -75.651 bonds (distance) P-C4' energy: -80.161 flat angles C4'-P-C4' energy: -92.849 flat angles P-C4'-P energy: -71.856 tors. eta vs tors. theta energy: -149.090 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1569.579262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.579262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.513176 (E_RNA) where: Base-Base interactions energy: -1114.511 where: short stacking energy: -493.993 Base-Backbone interact. energy: 0.600 local terms energy: -457.602162 where: bonds (distance) C4'-P energy: -81.040 bonds (distance) P-C4' energy: -69.452 flat angles C4'-P-C4' energy: -92.576 flat angles P-C4'-P energy: -69.120 tors. eta vs tors. theta energy: -145.414 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1536.711985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.711985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.381357 (E_RNA) where: Base-Base interactions energy: -1099.058 where: short stacking energy: -466.967 Base-Backbone interact. energy: 1.522 local terms energy: -440.845414 where: bonds (distance) C4'-P energy: -70.857 bonds (distance) P-C4' energy: -73.670 flat angles C4'-P-C4' energy: -86.240 flat angles P-C4'-P energy: -65.675 tors. eta vs tors. theta energy: -144.403 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1495.043060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.043060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.487924 (E_RNA) where: Base-Base interactions energy: -1057.325 where: short stacking energy: -443.588 Base-Backbone interact. energy: -0.493 local terms energy: -438.669874 where: bonds (distance) C4'-P energy: -80.257 bonds (distance) P-C4' energy: -82.804 flat angles C4'-P-C4' energy: -85.426 flat angles P-C4'-P energy: -59.194 tors. eta vs tors. theta energy: -130.989 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1439.038668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.038668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.695647 (E_RNA) where: Base-Base interactions energy: -1032.490 where: short stacking energy: -451.599 Base-Backbone interact. energy: -1.285 local terms energy: -405.920381 where: bonds (distance) C4'-P energy: -75.406 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -86.903 flat angles P-C4'-P energy: -59.510 tors. eta vs tors. theta energy: -129.459 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1406.083265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.083265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.022230 (E_RNA) where: Base-Base interactions energy: -1003.899 where: short stacking energy: -436.692 Base-Backbone interact. energy: 2.191 local terms energy: -406.314849 where: bonds (distance) C4'-P energy: -62.137 bonds (distance) P-C4' energy: -77.671 flat angles C4'-P-C4' energy: -82.202 flat angles P-C4'-P energy: -56.187 tors. eta vs tors. theta energy: -128.118 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1324.043972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.043972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.152898 (E_RNA) where: Base-Base interactions energy: -934.711 where: short stacking energy: -410.061 Base-Backbone interact. energy: -0.715 local terms energy: -389.727510 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -68.820 flat angles C4'-P-C4' energy: -86.004 flat angles P-C4'-P energy: -62.081 tors. eta vs tors. theta energy: -122.351 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1277.102571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.102571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.551427 (E_RNA) where: Base-Base interactions energy: -904.991 where: short stacking energy: -382.823 Base-Backbone interact. energy: -1.020 local terms energy: -372.540550 where: bonds (distance) C4'-P energy: -58.846 bonds (distance) P-C4' energy: -66.848 flat angles C4'-P-C4' energy: -84.408 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -114.732 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1172.664502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.664502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.755201 (E_RNA) where: Base-Base interactions energy: -851.437 where: short stacking energy: -349.674 Base-Backbone interact. energy: -1.446 local terms energy: -321.871917 where: bonds (distance) C4'-P energy: -59.099 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -79.873 flat angles P-C4'-P energy: -53.510 tors. eta vs tors. theta energy: -86.820 Dist. restrs. and SS energy: 2.091 (S_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: 243 Temperature: 1.350000 Total energy: -1135.025917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.025917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.107756 (E_RNA) where: Base-Base interactions energy: -812.190 where: short stacking energy: -345.035 Base-Backbone interact. energy: -1.693 local terms energy: -323.224696 where: bonds (distance) C4'-P energy: -56.560 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -62.323 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -104.567 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1599.745742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.745742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.856724 (E_RNA) where: Base-Base interactions energy: -1136.119 where: short stacking energy: -493.630 Base-Backbone interact. energy: -0.437 local terms energy: -465.300498 where: bonds (distance) C4'-P energy: -80.454 bonds (distance) P-C4' energy: -80.680 flat angles C4'-P-C4' energy: -87.384 flat angles P-C4'-P energy: -69.973 tors. eta vs tors. theta energy: -146.809 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1574.066079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.066079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.569869 (E_RNA) where: Base-Base interactions energy: -1106.658 where: short stacking energy: -480.893 Base-Backbone interact. energy: -1.576 local terms energy: -466.335139 where: bonds (distance) C4'-P energy: -74.013 bonds (distance) P-C4' energy: -83.198 flat angles C4'-P-C4' energy: -99.707 flat angles P-C4'-P energy: -61.483 tors. eta vs tors. theta energy: -147.933 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1527.061534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.061534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.804956 (E_RNA) where: Base-Base interactions energy: -1084.737 where: short stacking energy: -478.478 Base-Backbone interact. energy: -2.037 local terms energy: -442.030499 where: bonds (distance) C4'-P energy: -77.780 bonds (distance) P-C4' energy: -77.149 flat angles C4'-P-C4' energy: -83.965 flat angles P-C4'-P energy: -54.869 tors. eta vs tors. theta energy: -148.267 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1472.529542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.529542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.584527 (E_RNA) where: Base-Base interactions energy: -1057.150 where: short stacking energy: -439.335 Base-Backbone interact. energy: -1.367 local terms energy: -416.068045 where: bonds (distance) C4'-P energy: -79.663 bonds (distance) P-C4' energy: -65.278 flat angles C4'-P-C4' energy: -82.777 flat angles P-C4'-P energy: -62.702 tors. eta vs tors. theta energy: -125.648 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1402.375721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.375721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.868400 (E_RNA) where: Base-Base interactions energy: -996.567 where: short stacking energy: -418.599 Base-Backbone interact. energy: -0.908 local terms energy: -405.393790 where: bonds (distance) C4'-P energy: -71.719 bonds (distance) P-C4' energy: -72.930 flat angles C4'-P-C4' energy: -85.618 flat angles P-C4'-P energy: -57.408 tors. eta vs tors. theta energy: -117.719 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1431.439918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.439918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.301586 (E_RNA) where: Base-Base interactions energy: -1031.930 where: short stacking energy: -447.855 Base-Backbone interact. energy: -3.410 local terms energy: -396.961924 where: bonds (distance) C4'-P energy: -65.674 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -87.932 flat angles P-C4'-P energy: -59.886 tors. eta vs tors. theta energy: -125.628 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1314.031575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.031575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.422052 (E_RNA) where: Base-Base interactions energy: -947.075 where: short stacking energy: -397.446 Base-Backbone interact. energy: 2.634 local terms energy: -371.981237 where: bonds (distance) C4'-P energy: -69.000 bonds (distance) P-C4' energy: -71.560 flat angles C4'-P-C4' energy: -73.772 flat angles P-C4'-P energy: -54.300 tors. eta vs tors. theta energy: -103.349 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1303.616638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.616638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.223449 (E_RNA) where: Base-Base interactions energy: -912.730 where: short stacking energy: -398.496 Base-Backbone interact. energy: 0.672 local terms energy: -392.165518 where: bonds (distance) C4'-P energy: -86.188 bonds (distance) P-C4' energy: -70.943 flat angles C4'-P-C4' energy: -78.608 flat angles P-C4'-P energy: -41.881 tors. eta vs tors. theta energy: -114.545 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1188.918140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.918140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.774869 (E_RNA) where: Base-Base interactions energy: -842.310 where: short stacking energy: -355.352 Base-Backbone interact. energy: -2.383 local terms energy: -345.081785 where: bonds (distance) C4'-P energy: -66.353 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -74.665 flat angles P-C4'-P energy: -52.739 tors. eta vs tors. theta energy: -103.736 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1181.791806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.791806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.690710 (E_RNA) where: Base-Base interactions energy: -861.286 where: short stacking energy: -343.264 Base-Backbone interact. energy: 3.342 local terms energy: -327.746852 where: bonds (distance) C4'-P energy: -65.611 bonds (distance) P-C4' energy: -72.079 flat angles C4'-P-C4' energy: -72.343 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -89.623 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1594.538432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.538432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.770517 (E_RNA) where: Base-Base interactions energy: -1133.895 where: short stacking energy: -483.077 Base-Backbone interact. energy: -0.884 local terms energy: -460.991241 where: bonds (distance) C4'-P energy: -80.420 bonds (distance) P-C4' energy: -79.422 flat angles C4'-P-C4' energy: -95.524 flat angles P-C4'-P energy: -64.257 tors. eta vs tors. theta energy: -141.368 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1560.500268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.500268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.007757 (E_RNA) where: Base-Base interactions energy: -1113.501 where: short stacking energy: -483.442 Base-Backbone interact. energy: -1.400 local terms energy: -446.106616 where: bonds (distance) C4'-P energy: -74.669 bonds (distance) P-C4' energy: -74.225 flat angles C4'-P-C4' energy: -89.508 flat angles P-C4'-P energy: -60.247 tors. eta vs tors. theta energy: -147.457 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1528.981227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.981227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.248167 (E_RNA) where: Base-Base interactions energy: -1097.153 where: short stacking energy: -461.477 Base-Backbone interact. energy: -1.417 local terms energy: -431.678251 where: bonds (distance) C4'-P energy: -75.138 bonds (distance) P-C4' energy: -70.905 flat angles C4'-P-C4' energy: -93.121 flat angles P-C4'-P energy: -50.134 tors. eta vs tors. theta energy: -142.380 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1520.232648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.232648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.778439 (E_RNA) where: Base-Base interactions energy: -1082.137 where: short stacking energy: -449.537 Base-Backbone interact. energy: -1.384 local terms energy: -439.257261 where: bonds (distance) C4'-P energy: -87.228 bonds (distance) P-C4' energy: -59.434 flat angles C4'-P-C4' energy: -93.912 flat angles P-C4'-P energy: -65.088 tors. eta vs tors. theta energy: -133.595 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1404.451366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.451366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.265227 (E_RNA) where: Base-Base interactions energy: -1014.318 where: short stacking energy: -418.845 Base-Backbone interact. energy: 1.598 local terms energy: -393.545077 where: bonds (distance) C4'-P energy: -60.109 bonds (distance) P-C4' energy: -57.223 flat angles C4'-P-C4' energy: -94.043 flat angles P-C4'-P energy: -59.093 tors. eta vs tors. theta energy: -123.077 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1437.756732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.756732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.365334 (E_RNA) where: Base-Base interactions energy: -1039.367 where: short stacking energy: -449.735 Base-Backbone interact. energy: -0.895 local terms energy: -399.103592 where: bonds (distance) C4'-P energy: -66.111 bonds (distance) P-C4' energy: -67.783 flat angles C4'-P-C4' energy: -81.140 flat angles P-C4'-P energy: -52.350 tors. eta vs tors. theta energy: -131.719 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1309.397911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.397911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.281701 (E_RNA) where: Base-Base interactions energy: -939.747 where: short stacking energy: -388.790 Base-Backbone interact. energy: 0.667 local terms energy: -372.201657 where: bonds (distance) C4'-P energy: -58.027 bonds (distance) P-C4' energy: -60.136 flat angles C4'-P-C4' energy: -83.336 flat angles P-C4'-P energy: -57.229 tors. eta vs tors. theta energy: -113.474 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1326.793610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.793610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.657073 (E_RNA) where: Base-Base interactions energy: -943.809 where: short stacking energy: -412.090 Base-Backbone interact. energy: -0.269 local terms energy: -384.578938 where: bonds (distance) C4'-P energy: -57.393 bonds (distance) P-C4' energy: -68.286 flat angles C4'-P-C4' energy: -81.233 flat angles P-C4'-P energy: -53.779 tors. eta vs tors. theta energy: -123.887 Dist. restrs. and SS energy: 1.863 (S_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: 245 Temperature: 1.300000 Total energy: -1161.671032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.671032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.208623 (E_RNA) where: Base-Base interactions energy: -805.351 where: short stacking energy: -332.691 Base-Backbone interact. energy: 1.120 local terms energy: -358.978301 where: bonds (distance) C4'-P energy: -68.694 bonds (distance) P-C4' energy: -77.122 flat angles C4'-P-C4' energy: -69.410 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -100.530 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1160.336701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.336701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.935391 (E_RNA) where: Base-Base interactions energy: -835.257 where: short stacking energy: -338.817 Base-Backbone interact. energy: -2.897 local terms energy: -323.781625 where: bonds (distance) C4'-P energy: -58.518 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -74.299 flat angles P-C4'-P energy: -54.510 tors. eta vs tors. theta energy: -80.035 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1597.312402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.312402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.858008 (E_RNA) where: Base-Base interactions energy: -1138.921 where: short stacking energy: -505.692 Base-Backbone interact. energy: -1.195 local terms energy: -457.741770 where: bonds (distance) C4'-P energy: -71.199 bonds (distance) P-C4' energy: -82.424 flat angles C4'-P-C4' energy: -97.856 flat angles P-C4'-P energy: -58.679 tors. eta vs tors. theta energy: -147.583 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1577.775430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.775430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.440411 (E_RNA) where: Base-Base interactions energy: -1111.213 where: short stacking energy: -495.400 Base-Backbone interact. energy: -0.392 local terms energy: -467.835177 where: bonds (distance) C4'-P energy: -77.306 bonds (distance) P-C4' energy: -73.977 flat angles C4'-P-C4' energy: -101.953 flat angles P-C4'-P energy: -68.373 tors. eta vs tors. theta energy: -146.227 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1512.729868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.729868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.082361 (E_RNA) where: Base-Base interactions energy: -1084.195 where: short stacking energy: -463.817 Base-Backbone interact. energy: -1.553 local terms energy: -429.334577 where: bonds (distance) C4'-P energy: -70.104 bonds (distance) P-C4' energy: -79.139 flat angles C4'-P-C4' energy: -85.029 flat angles P-C4'-P energy: -55.504 tors. eta vs tors. theta energy: -139.559 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1500.721133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.721133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.586457 (E_RNA) where: Base-Base interactions energy: -1078.234 where: short stacking energy: -450.287 Base-Backbone interact. energy: -0.350 local terms energy: -423.002640 where: bonds (distance) C4'-P energy: -82.989 bonds (distance) P-C4' energy: -64.154 flat angles C4'-P-C4' energy: -92.874 flat angles P-C4'-P energy: -52.261 tors. eta vs tors. theta energy: -130.725 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1454.887113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.887113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.483041 (E_RNA) where: Base-Base interactions energy: -1036.717 where: short stacking energy: -443.268 Base-Backbone interact. energy: -2.087 local terms energy: -417.679420 where: bonds (distance) C4'-P energy: -61.333 bonds (distance) P-C4' energy: -61.783 flat angles C4'-P-C4' energy: -96.382 flat angles P-C4'-P energy: -63.690 tors. eta vs tors. theta energy: -134.491 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1368.823271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.823271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.163720 (E_RNA) where: Base-Base interactions energy: -977.112 where: short stacking energy: -422.972 Base-Backbone interact. energy: -0.359 local terms energy: -392.692903 where: bonds (distance) C4'-P energy: -67.006 bonds (distance) P-C4' energy: -64.008 flat angles C4'-P-C4' energy: -88.336 flat angles P-C4'-P energy: -44.556 tors. eta vs tors. theta energy: -128.787 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1368.053024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.053024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.892361 (E_RNA) where: Base-Base interactions energy: -953.719 where: short stacking energy: -422.201 Base-Backbone interact. energy: -0.510 local terms energy: -415.662835 where: bonds (distance) C4'-P energy: -58.206 bonds (distance) P-C4' energy: -87.168 flat angles C4'-P-C4' energy: -86.723 flat angles P-C4'-P energy: -62.659 tors. eta vs tors. theta energy: -120.907 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1267.735211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.735211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.678667 (E_RNA) where: Base-Base interactions energy: -906.416 where: short stacking energy: -385.614 Base-Backbone interact. energy: -2.150 local terms energy: -360.112844 where: bonds (distance) C4'-P energy: -58.887 bonds (distance) P-C4' energy: -71.534 flat angles C4'-P-C4' energy: -77.284 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -107.381 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1175.719103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.719103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.171806 (E_RNA) where: Base-Base interactions energy: -823.821 where: short stacking energy: -348.222 Base-Backbone interact. energy: -0.407 local terms energy: -351.943588 where: bonds (distance) C4'-P energy: -70.406 bonds (distance) P-C4' energy: -75.354 flat angles C4'-P-C4' energy: -69.275 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -84.053 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1153.002771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.002771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.527631 (E_RNA) where: Base-Base interactions energy: -805.296 where: short stacking energy: -359.248 Base-Backbone interact. energy: 0.527 local terms energy: -349.759099 where: bonds (distance) C4'-P energy: -65.756 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -77.445 flat angles P-C4'-P energy: -48.521 tors. eta vs tors. theta energy: -101.014 Dist. restrs. and SS energy: 1.525 (S_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: 247 Temperature: 0.900000 Total energy: -1595.448127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.448127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.845524 (E_RNA) where: Base-Base interactions energy: -1138.256 where: short stacking energy: -487.248 Base-Backbone interact. energy: -1.069 local terms energy: -457.520929 where: bonds (distance) C4'-P energy: -88.032 bonds (distance) P-C4' energy: -76.805 flat angles C4'-P-C4' energy: -94.656 flat angles P-C4'-P energy: -61.892 tors. eta vs tors. theta energy: -136.136 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1538.141486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.141486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.826939 (E_RNA) where: Base-Base interactions energy: -1080.358 where: short stacking energy: -491.183 Base-Backbone interact. energy: -0.495 local terms energy: -457.973651 where: bonds (distance) C4'-P energy: -72.579 bonds (distance) P-C4' energy: -83.492 flat angles C4'-P-C4' energy: -93.435 flat angles P-C4'-P energy: -63.571 tors. eta vs tors. theta energy: -144.896 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1556.571053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.571053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.572514 (E_RNA) where: Base-Base interactions energy: -1095.197 where: short stacking energy: -494.961 Base-Backbone interact. energy: -2.350 local terms energy: -460.025832 where: bonds (distance) C4'-P energy: -80.807 bonds (distance) P-C4' energy: -77.434 flat angles C4'-P-C4' energy: -92.329 flat angles P-C4'-P energy: -59.729 tors. eta vs tors. theta energy: -149.728 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1494.781615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.781615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.058755 (E_RNA) where: Base-Base interactions energy: -1059.356 where: short stacking energy: -457.957 Base-Backbone interact. energy: -0.231 local terms energy: -436.471715 where: bonds (distance) C4'-P energy: -80.575 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -93.478 flat angles P-C4'-P energy: -64.904 tors. eta vs tors. theta energy: -136.495 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1485.462183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.462183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.166913 (E_RNA) where: Base-Base interactions energy: -1032.110 where: short stacking energy: -448.070 Base-Backbone interact. energy: -0.796 local terms energy: -453.261268 where: bonds (distance) C4'-P energy: -80.376 bonds (distance) P-C4' energy: -78.452 flat angles C4'-P-C4' energy: -88.980 flat angles P-C4'-P energy: -70.366 tors. eta vs tors. theta energy: -135.087 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1402.131767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.131767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.731214 (E_RNA) where: Base-Base interactions energy: -1014.346 where: short stacking energy: -423.996 Base-Backbone interact. energy: -0.865 local terms energy: -387.520598 where: bonds (distance) C4'-P energy: -64.280 bonds (distance) P-C4' energy: -67.878 flat angles C4'-P-C4' energy: -88.678 flat angles P-C4'-P energy: -48.435 tors. eta vs tors. theta energy: -118.249 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1354.547038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.547038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.962591 (E_RNA) where: Base-Base interactions energy: -979.392 where: short stacking energy: -406.875 Base-Backbone interact. energy: 1.060 local terms energy: -377.630259 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -64.791 flat angles C4'-P-C4' energy: -92.227 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -124.317 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1290.494303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.494303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.647666 (E_RNA) where: Base-Base interactions energy: -919.170 where: short stacking energy: -391.918 Base-Backbone interact. energy: 0.771 local terms energy: -374.248849 where: bonds (distance) C4'-P energy: -63.025 bonds (distance) P-C4' energy: -64.263 flat angles C4'-P-C4' energy: -79.617 flat angles P-C4'-P energy: -48.419 tors. eta vs tors. theta energy: -118.925 Dist. restrs. and SS energy: 2.153 (S_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: 247 Temperature: 1.300000 Total energy: -1161.224555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.224555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.089734 (E_RNA) where: Base-Base interactions energy: -802.825 where: short stacking energy: -325.979 Base-Backbone interact. energy: -0.276 local terms energy: -358.988587 where: bonds (distance) C4'-P energy: -55.302 bonds (distance) P-C4' energy: -90.286 flat angles C4'-P-C4' energy: -81.583 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -87.553 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1145.901430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.901430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.470504 (E_RNA) where: Base-Base interactions energy: -810.324 where: short stacking energy: -350.526 Base-Backbone interact. energy: -2.387 local terms energy: -334.759651 where: bonds (distance) C4'-P energy: -56.981 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -74.410 flat angles P-C4'-P energy: -55.709 tors. eta vs tors. theta energy: -89.500 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1610.316131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.316131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.746078 (E_RNA) where: Base-Base interactions energy: -1144.051 where: short stacking energy: -493.506 Base-Backbone interact. energy: -1.249 local terms energy: -465.446462 where: bonds (distance) C4'-P energy: -72.623 bonds (distance) P-C4' energy: -83.979 flat angles C4'-P-C4' energy: -94.445 flat angles P-C4'-P energy: -72.031 tors. eta vs tors. theta energy: -142.368 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1565.357601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.357601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.327617 (E_RNA) where: Base-Base interactions energy: -1111.303 where: short stacking energy: -476.075 Base-Backbone interact. energy: -1.263 local terms energy: -453.761697 where: bonds (distance) C4'-P energy: -79.502 bonds (distance) P-C4' energy: -81.021 flat angles C4'-P-C4' energy: -88.338 flat angles P-C4'-P energy: -67.426 tors. eta vs tors. theta energy: -137.474 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1539.675874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.675874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.311643 (E_RNA) where: Base-Base interactions energy: -1104.912 where: short stacking energy: -472.375 Base-Backbone interact. energy: -0.405 local terms energy: -435.993731 where: bonds (distance) C4'-P energy: -64.795 bonds (distance) P-C4' energy: -67.170 flat angles C4'-P-C4' energy: -85.560 flat angles P-C4'-P energy: -69.957 tors. eta vs tors. theta energy: -148.512 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1512.256986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.256986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.731771 (E_RNA) where: Base-Base interactions energy: -1077.582 where: short stacking energy: -462.605 Base-Backbone interact. energy: -1.492 local terms energy: -434.657982 where: bonds (distance) C4'-P energy: -78.584 bonds (distance) P-C4' energy: -65.408 flat angles C4'-P-C4' energy: -84.199 flat angles P-C4'-P energy: -64.913 tors. eta vs tors. theta energy: -141.554 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1496.320507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.320507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.359120 (E_RNA) where: Base-Base interactions energy: -1081.576 where: short stacking energy: -454.353 Base-Backbone interact. energy: -1.574 local terms energy: -415.209195 where: bonds (distance) C4'-P energy: -73.669 bonds (distance) P-C4' energy: -60.779 flat angles C4'-P-C4' energy: -89.867 flat angles P-C4'-P energy: -66.891 tors. eta vs tors. theta energy: -124.002 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1379.469293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.469293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.787199 (E_RNA) where: Base-Base interactions energy: -996.489 where: short stacking energy: -448.307 Base-Backbone interact. energy: 0.229 local terms energy: -385.527687 where: bonds (distance) C4'-P energy: -82.642 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -75.812 flat angles P-C4'-P energy: -56.066 tors. eta vs tors. theta energy: -116.351 Dist. restrs. and SS energy: 2.318 (S_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: 248 Temperature: 1.200000 Total energy: -1346.061282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.061282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.897267 (E_RNA) where: Base-Base interactions energy: -963.141 where: short stacking energy: -420.864 Base-Backbone interact. energy: -0.329 local terms energy: -384.427784 where: bonds (distance) C4'-P energy: -64.829 bonds (distance) P-C4' energy: -71.604 flat angles C4'-P-C4' energy: -77.729 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -122.955 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1277.627364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.627364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.936593 (E_RNA) where: Base-Base interactions energy: -902.478 where: short stacking energy: -399.241 Base-Backbone interact. energy: -0.361 local terms energy: -377.097952 where: bonds (distance) C4'-P energy: -72.476 bonds (distance) P-C4' energy: -64.501 flat angles C4'-P-C4' energy: -68.102 flat angles P-C4'-P energy: -57.712 tors. eta vs tors. theta energy: -114.308 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1152.098932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.098932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.497948 (E_RNA) where: Base-Base interactions energy: -830.620 where: short stacking energy: -363.003 Base-Backbone interact. energy: 0.158 local terms energy: -323.035729 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -69.713 flat angles C4'-P-C4' energy: -70.559 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -102.032 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1118.983113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.983113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.945508 (E_RNA) where: Base-Base interactions energy: -806.677 where: short stacking energy: -315.359 Base-Backbone interact. energy: -0.782 local terms energy: -312.486343 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -71.773 flat angles P-C4'-P energy: -49.744 tors. eta vs tors. theta energy: -68.783 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1605.230386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.230386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.044233 (E_RNA) where: Base-Base interactions energy: -1142.634 where: short stacking energy: -488.443 Base-Backbone interact. energy: -2.621 local terms energy: -460.789355 where: bonds (distance) C4'-P energy: -81.883 bonds (distance) P-C4' energy: -85.076 flat angles C4'-P-C4' energy: -85.801 flat angles P-C4'-P energy: -64.663 tors. eta vs tors. theta energy: -143.366 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1582.760649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.760649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.427255 (E_RNA) where: Base-Base interactions energy: -1138.802 where: short stacking energy: -491.917 Base-Backbone interact. energy: -0.376 local terms energy: -444.249323 where: bonds (distance) C4'-P energy: -81.709 bonds (distance) P-C4' energy: -71.005 flat angles C4'-P-C4' energy: -97.663 flat angles P-C4'-P energy: -57.213 tors. eta vs tors. theta energy: -136.659 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1534.440996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.440996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.156497 (E_RNA) where: Base-Base interactions energy: -1102.487 where: short stacking energy: -471.317 Base-Backbone interact. energy: -2.442 local terms energy: -430.227614 where: bonds (distance) C4'-P energy: -72.373 bonds (distance) P-C4' energy: -75.404 flat angles C4'-P-C4' energy: -86.441 flat angles P-C4'-P energy: -54.975 tors. eta vs tors. theta energy: -141.034 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1529.396386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.396386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.424634 (E_RNA) where: Base-Base interactions energy: -1086.629 where: short stacking energy: -478.177 Base-Backbone interact. energy: 2.568 local terms energy: -448.363287 where: bonds (distance) C4'-P energy: -80.885 bonds (distance) P-C4' energy: -75.052 flat angles C4'-P-C4' energy: -86.733 flat angles P-C4'-P energy: -60.260 tors. eta vs tors. theta energy: -145.434 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1466.354381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.354381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.188117 (E_RNA) where: Base-Base interactions energy: -1052.972 where: short stacking energy: -438.056 Base-Backbone interact. energy: -0.930 local terms energy: -414.286033 where: bonds (distance) C4'-P energy: -73.465 bonds (distance) P-C4' energy: -74.119 flat angles C4'-P-C4' energy: -89.717 flat angles P-C4'-P energy: -47.734 tors. eta vs tors. theta energy: -129.251 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1402.661433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.661433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.846187 (E_RNA) where: Base-Base interactions energy: -997.538 where: short stacking energy: -423.800 Base-Backbone interact. energy: 0.374 local terms energy: -406.682761 where: bonds (distance) C4'-P energy: -71.163 bonds (distance) P-C4' energy: -74.330 flat angles C4'-P-C4' energy: -83.195 flat angles P-C4'-P energy: -54.820 tors. eta vs tors. theta energy: -123.175 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1359.089664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.089664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.556412 (E_RNA) where: Base-Base interactions energy: -957.562 where: short stacking energy: -423.160 Base-Backbone interact. energy: -0.885 local terms energy: -402.109438 where: bonds (distance) C4'-P energy: -61.317 bonds (distance) P-C4' energy: -63.453 flat angles C4'-P-C4' energy: -87.512 flat angles P-C4'-P energy: -61.918 tors. eta vs tors. theta energy: -127.908 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1325.198310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.198310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.220597 (E_RNA) where: Base-Base interactions energy: -923.009 where: short stacking energy: -398.168 Base-Backbone interact. energy: -2.498 local terms energy: -401.713653 where: bonds (distance) C4'-P energy: -84.019 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -71.616 flat angles P-C4'-P energy: -64.031 tors. eta vs tors. theta energy: -123.683 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1167.683912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.683912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.148561 (E_RNA) where: Base-Base interactions energy: -824.606 where: short stacking energy: -364.878 Base-Backbone interact. energy: -1.588 local terms energy: -343.954154 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -64.444 flat angles C4'-P-C4' energy: -79.626 flat angles P-C4'-P energy: -49.635 tors. eta vs tors. theta energy: -94.781 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1080.152558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.152558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.940282 (E_RNA) where: Base-Base interactions energy: -763.094 where: short stacking energy: -326.060 Base-Backbone interact. energy: -0.995 local terms energy: -316.851357 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -67.003 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -49.038 tors. eta vs tors. theta energy: -83.667 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1595.580741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.580741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.791376 (E_RNA) where: Base-Base interactions energy: -1124.920 where: short stacking energy: -500.907 Base-Backbone interact. energy: -1.075 local terms energy: -470.797024 where: bonds (distance) C4'-P energy: -79.399 bonds (distance) P-C4' energy: -80.663 flat angles C4'-P-C4' energy: -101.259 flat angles P-C4'-P energy: -60.955 tors. eta vs tors. theta energy: -148.521 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1568.758542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.758542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.914876 (E_RNA) where: Base-Base interactions energy: -1114.766 where: short stacking energy: -490.574 Base-Backbone interact. energy: -2.237 local terms energy: -452.911977 where: bonds (distance) C4'-P energy: -87.359 bonds (distance) P-C4' energy: -79.912 flat angles C4'-P-C4' energy: -97.438 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -142.947 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1553.872132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.872132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.849576 (E_RNA) where: Base-Base interactions energy: -1104.681 where: short stacking energy: -483.709 Base-Backbone interact. energy: -0.857 local terms energy: -450.311016 where: bonds (distance) C4'-P energy: -69.943 bonds (distance) P-C4' energy: -73.053 flat angles C4'-P-C4' energy: -94.627 flat angles P-C4'-P energy: -67.973 tors. eta vs tors. theta energy: -144.714 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1529.012690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.012690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.318703 (E_RNA) where: Base-Base interactions energy: -1095.791 where: short stacking energy: -474.416 Base-Backbone interact. energy: -0.866 local terms energy: -432.661775 where: bonds (distance) C4'-P energy: -76.368 bonds (distance) P-C4' energy: -61.931 flat angles C4'-P-C4' energy: -91.751 flat angles P-C4'-P energy: -57.582 tors. eta vs tors. theta energy: -145.030 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1482.007063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.007063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.790523 (E_RNA) where: Base-Base interactions energy: -1065.912 where: short stacking energy: -433.254 Base-Backbone interact. energy: -0.754 local terms energy: -418.124731 where: bonds (distance) C4'-P energy: -81.502 bonds (distance) P-C4' energy: -76.964 flat angles C4'-P-C4' energy: -82.566 flat angles P-C4'-P energy: -57.164 tors. eta vs tors. theta energy: -119.930 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1385.287811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.287811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.912436 (E_RNA) where: Base-Base interactions energy: -971.623 where: short stacking energy: -420.676 Base-Backbone interact. energy: -0.679 local terms energy: -414.610709 where: bonds (distance) C4'-P energy: -69.969 bonds (distance) P-C4' energy: -68.589 flat angles C4'-P-C4' energy: -90.533 flat angles P-C4'-P energy: -61.964 tors. eta vs tors. theta energy: -123.556 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1353.901700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.901700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.185267 (E_RNA) where: Base-Base interactions energy: -978.857 where: short stacking energy: -417.019 Base-Backbone interact. energy: -0.629 local terms energy: -375.699006 where: bonds (distance) C4'-P energy: -64.041 bonds (distance) P-C4' energy: -59.332 flat angles C4'-P-C4' energy: -75.402 flat angles P-C4'-P energy: -62.759 tors. eta vs tors. theta energy: -114.164 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1282.314352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.314352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.187602 (E_RNA) where: Base-Base interactions energy: -901.859 where: short stacking energy: -385.482 Base-Backbone interact. energy: -0.470 local terms energy: -381.858191 where: bonds (distance) C4'-P energy: -64.480 bonds (distance) P-C4' energy: -71.394 flat angles C4'-P-C4' energy: -84.905 flat angles P-C4'-P energy: -55.778 tors. eta vs tors. theta energy: -105.302 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1149.561788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.561788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.919984 (E_RNA) where: Base-Base interactions energy: -805.709 where: short stacking energy: -346.083 Base-Backbone interact. energy: -1.364 local terms energy: -343.847183 where: bonds (distance) C4'-P energy: -57.275 bonds (distance) P-C4' energy: -72.487 flat angles C4'-P-C4' energy: -76.742 flat angles P-C4'-P energy: -51.332 tors. eta vs tors. theta energy: -86.012 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1121.062508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.062508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.347031 (E_RNA) where: Base-Base interactions energy: -755.902 where: short stacking energy: -304.534 Base-Backbone interact. energy: 2.157 local terms energy: -369.601621 where: bonds (distance) C4'-P energy: -71.679 bonds (distance) P-C4' energy: -71.622 flat angles C4'-P-C4' energy: -86.197 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -92.743 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1592.329767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.329767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.513838 (E_RNA) where: Base-Base interactions energy: -1135.506 where: short stacking energy: -486.424 Base-Backbone interact. energy: -0.318 local terms energy: -456.689444 where: bonds (distance) C4'-P energy: -74.491 bonds (distance) P-C4' energy: -74.988 flat angles C4'-P-C4' energy: -99.540 flat angles P-C4'-P energy: -62.537 tors. eta vs tors. theta energy: -145.134 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1582.039315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.039315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.520739 (E_RNA) where: Base-Base interactions energy: -1111.462 where: short stacking energy: -485.808 Base-Backbone interact. energy: -2.126 local terms energy: -469.932559 where: bonds (distance) C4'-P energy: -88.697 bonds (distance) P-C4' energy: -80.815 flat angles C4'-P-C4' energy: -90.607 flat angles P-C4'-P energy: -64.095 tors. eta vs tors. theta energy: -145.719 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1533.841522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.841522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.101613 (E_RNA) where: Base-Base interactions energy: -1094.284 where: short stacking energy: -460.034 Base-Backbone interact. energy: -0.675 local terms energy: -441.143180 where: bonds (distance) C4'-P energy: -81.580 bonds (distance) P-C4' energy: -73.634 flat angles C4'-P-C4' energy: -87.197 flat angles P-C4'-P energy: -64.770 tors. eta vs tors. theta energy: -133.961 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1521.818528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.818528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.256690 (E_RNA) where: Base-Base interactions energy: -1083.771 where: short stacking energy: -464.089 Base-Backbone interact. energy: -0.750 local terms energy: -437.735667 where: bonds (distance) C4'-P energy: -68.395 bonds (distance) P-C4' energy: -77.894 flat angles C4'-P-C4' energy: -83.897 flat angles P-C4'-P energy: -69.787 tors. eta vs tors. theta energy: -137.763 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1459.616864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.616864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.352756 (E_RNA) where: Base-Base interactions energy: -1054.649 where: short stacking energy: -432.090 Base-Backbone interact. energy: -0.508 local terms energy: -406.195935 where: bonds (distance) C4'-P energy: -73.549 bonds (distance) P-C4' energy: -68.327 flat angles C4'-P-C4' energy: -84.740 flat angles P-C4'-P energy: -51.934 tors. eta vs tors. theta energy: -127.646 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1411.464552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.464552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.205228 (E_RNA) where: Base-Base interactions energy: -999.337 where: short stacking energy: -430.106 Base-Backbone interact. energy: 1.681 local terms energy: -415.549678 where: bonds (distance) C4'-P energy: -70.171 bonds (distance) P-C4' energy: -79.699 flat angles C4'-P-C4' energy: -77.260 flat angles P-C4'-P energy: -59.356 tors. eta vs tors. theta energy: -129.063 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1304.526859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.526859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.563071 (E_RNA) where: Base-Base interactions energy: -930.685 where: short stacking energy: -408.697 Base-Backbone interact. energy: -1.420 local terms energy: -373.458163 where: bonds (distance) C4'-P energy: -68.797 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -80.304 flat angles P-C4'-P energy: -49.815 tors. eta vs tors. theta energy: -115.350 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1278.921097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.921097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.864469 (E_RNA) where: Base-Base interactions energy: -922.377 where: short stacking energy: -390.250 Base-Backbone interact. energy: -0.838 local terms energy: -357.649964 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -60.630 flat angles C4'-P-C4' energy: -83.462 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -110.752 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1219.180316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.180316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.013772 (E_RNA) where: Base-Base interactions energy: -850.249 where: short stacking energy: -384.186 Base-Backbone interact. energy: 1.939 local terms energy: -372.703463 where: bonds (distance) C4'-P energy: -68.071 bonds (distance) P-C4' energy: -76.309 flat angles C4'-P-C4' energy: -76.678 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -110.681 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1106.044949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.044949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.493510 (E_RNA) where: Base-Base interactions energy: -792.988 where: short stacking energy: -321.046 Base-Backbone interact. energy: -0.270 local terms energy: -314.235520 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -60.135 flat angles C4'-P-C4' energy: -72.240 flat angles P-C4'-P energy: -52.493 tors. eta vs tors. theta energy: -81.998 Dist. restrs. and SS energy: 1.449 (S_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: 252 Temperature: 0.900000 Total energy: -1583.070280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.070280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.525140 (E_RNA) where: Base-Base interactions energy: -1114.102 where: short stacking energy: -498.903 Base-Backbone interact. energy: -2.440 local terms energy: -467.982618 where: bonds (distance) C4'-P energy: -74.831 bonds (distance) P-C4' energy: -84.360 flat angles C4'-P-C4' energy: -97.870 flat angles P-C4'-P energy: -68.091 tors. eta vs tors. theta energy: -142.832 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1569.654821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.654821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.590380 (E_RNA) where: Base-Base interactions energy: -1118.633 where: short stacking energy: -484.020 Base-Backbone interact. energy: 0.186 local terms energy: -452.143200 where: bonds (distance) C4'-P energy: -64.872 bonds (distance) P-C4' energy: -80.264 flat angles C4'-P-C4' energy: -97.746 flat angles P-C4'-P energy: -68.481 tors. eta vs tors. theta energy: -140.780 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1539.687340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.687340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.308180 (E_RNA) where: Base-Base interactions energy: -1093.133 where: short stacking energy: -475.000 Base-Backbone interact. energy: -0.956 local terms energy: -446.219250 where: bonds (distance) C4'-P energy: -71.728 bonds (distance) P-C4' energy: -76.710 flat angles C4'-P-C4' energy: -90.877 flat angles P-C4'-P energy: -67.570 tors. eta vs tors. theta energy: -139.334 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1515.770587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.770587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.629036 (E_RNA) where: Base-Base interactions energy: -1076.026 where: short stacking energy: -488.831 Base-Backbone interact. energy: -1.307 local terms energy: -440.296463 where: bonds (distance) C4'-P energy: -76.116 bonds (distance) P-C4' energy: -84.489 flat angles C4'-P-C4' energy: -87.377 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -147.078 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1463.178638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.178638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.704723 (E_RNA) where: Base-Base interactions energy: -1057.351 where: short stacking energy: -427.262 Base-Backbone interact. energy: -0.884 local terms energy: -406.469849 where: bonds (distance) C4'-P energy: -65.371 bonds (distance) P-C4' energy: -76.199 flat angles C4'-P-C4' energy: -82.514 flat angles P-C4'-P energy: -51.461 tors. eta vs tors. theta energy: -130.925 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1458.249317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.249317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.649099 (E_RNA) where: Base-Base interactions energy: -1049.643 where: short stacking energy: -459.891 Base-Backbone interact. energy: 0.171 local terms energy: -411.176776 where: bonds (distance) C4'-P energy: -68.190 bonds (distance) P-C4' energy: -73.775 flat angles C4'-P-C4' energy: -78.216 flat angles P-C4'-P energy: -57.507 tors. eta vs tors. theta energy: -133.488 Dist. restrs. and SS energy: 2.400 (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: 252 Temperature: 1.200000 Total energy: -1321.640795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.640795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.170767 (E_RNA) where: Base-Base interactions energy: -946.038 where: short stacking energy: -423.708 Base-Backbone interact. energy: 0.468 local terms energy: -377.600519 where: bonds (distance) C4'-P energy: -67.676 bonds (distance) P-C4' energy: -63.711 flat angles C4'-P-C4' energy: -85.916 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -114.838 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1304.311257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.311257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.219071 (E_RNA) where: Base-Base interactions energy: -916.929 where: short stacking energy: -406.774 Base-Backbone interact. energy: 0.210 local terms energy: -389.499799 where: bonds (distance) C4'-P energy: -71.461 bonds (distance) P-C4' energy: -61.269 flat angles C4'-P-C4' energy: -81.979 flat angles P-C4'-P energy: -53.722 tors. eta vs tors. theta energy: -121.068 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1180.475927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.475927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.215235 (E_RNA) where: Base-Base interactions energy: -841.533 where: short stacking energy: -380.092 Base-Backbone interact. energy: -1.003 local terms energy: -339.680206 where: bonds (distance) C4'-P energy: -64.097 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -78.303 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -98.599 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1117.631361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.631361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.947757 (E_RNA) where: Base-Base interactions energy: -767.057 where: short stacking energy: -311.418 Base-Backbone interact. energy: -0.446 local terms energy: -351.444905 where: bonds (distance) C4'-P energy: -65.547 bonds (distance) P-C4' energy: -74.652 flat angles C4'-P-C4' energy: -73.378 flat angles P-C4'-P energy: -55.631 tors. eta vs tors. theta energy: -82.236 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1600.530035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.530035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.955158 (E_RNA) where: Base-Base interactions energy: -1140.376 where: short stacking energy: -495.705 Base-Backbone interact. energy: -1.632 local terms energy: -458.946878 where: bonds (distance) C4'-P energy: -77.481 bonds (distance) P-C4' energy: -71.273 flat angles C4'-P-C4' energy: -99.158 flat angles P-C4'-P energy: -64.140 tors. eta vs tors. theta energy: -146.895 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1578.698573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.698573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.978298 (E_RNA) where: Base-Base interactions energy: -1117.740 where: short stacking energy: -485.366 Base-Backbone interact. energy: 0.358 local terms energy: -462.596438 where: bonds (distance) C4'-P energy: -81.076 bonds (distance) P-C4' energy: -78.782 flat angles C4'-P-C4' energy: -92.493 flat angles P-C4'-P energy: -63.016 tors. eta vs tors. theta energy: -147.229 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1551.078549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.078549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.321913 (E_RNA) where: Base-Base interactions energy: -1102.009 where: short stacking energy: -481.589 Base-Backbone interact. energy: 0.086 local terms energy: -451.398800 where: bonds (distance) C4'-P energy: -74.977 bonds (distance) P-C4' energy: -81.566 flat angles C4'-P-C4' energy: -90.420 flat angles P-C4'-P energy: -64.161 tors. eta vs tors. theta energy: -140.274 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1532.715788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.715788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.502593 (E_RNA) where: Base-Base interactions energy: -1080.921 where: short stacking energy: -459.356 Base-Backbone interact. energy: -1.343 local terms energy: -452.237912 where: bonds (distance) C4'-P energy: -75.781 bonds (distance) P-C4' energy: -81.976 flat angles C4'-P-C4' energy: -92.870 flat angles P-C4'-P energy: -59.579 tors. eta vs tors. theta energy: -142.032 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1445.804574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.804574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.255728 (E_RNA) where: Base-Base interactions energy: -1040.030 where: short stacking energy: -426.783 Base-Backbone interact. energy: -4.142 local terms energy: -403.083419 where: bonds (distance) C4'-P energy: -66.416 bonds (distance) P-C4' energy: -82.129 flat angles C4'-P-C4' energy: -81.197 flat angles P-C4'-P energy: -47.921 tors. eta vs tors. theta energy: -125.420 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1456.569532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.569532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.788781 (E_RNA) where: Base-Base interactions energy: -1044.480 where: short stacking energy: -455.236 Base-Backbone interact. energy: -1.511 local terms energy: -411.797797 where: bonds (distance) C4'-P energy: -76.244 bonds (distance) P-C4' energy: -64.608 flat angles C4'-P-C4' energy: -90.635 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -135.521 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1325.316495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.316495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.700439 (E_RNA) where: Base-Base interactions energy: -930.322 where: short stacking energy: -406.117 Base-Backbone interact. energy: -1.814 local terms energy: -395.564738 where: bonds (distance) C4'-P energy: -61.229 bonds (distance) P-C4' energy: -73.247 flat angles C4'-P-C4' energy: -81.616 flat angles P-C4'-P energy: -57.483 tors. eta vs tors. theta energy: -121.990 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1302.442086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.442086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.012290 (E_RNA) where: Base-Base interactions energy: -944.782 where: short stacking energy: -405.320 Base-Backbone interact. energy: 0.320 local terms energy: -360.549604 where: bonds (distance) C4'-P energy: -56.105 bonds (distance) P-C4' energy: -61.007 flat angles C4'-P-C4' energy: -75.681 flat angles P-C4'-P energy: -55.508 tors. eta vs tors. theta energy: -112.249 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1138.573597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.573597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.418911 (E_RNA) where: Base-Base interactions energy: -810.079 where: short stacking energy: -334.357 Base-Backbone interact. energy: 4.612 local terms energy: -333.952793 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -79.727 flat angles C4'-P-C4' energy: -69.222 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -85.579 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1075.133791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.133791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.155975 (E_RNA) where: Base-Base interactions energy: -765.924 where: short stacking energy: -326.609 Base-Backbone interact. energy: -0.413 local terms energy: -309.818340 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -71.378 flat angles C4'-P-C4' energy: -63.945 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -83.416 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1605.785628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.785628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.255434 (E_RNA) where: Base-Base interactions energy: -1139.093 where: short stacking energy: -488.956 Base-Backbone interact. energy: -0.110 local terms energy: -467.052401 where: bonds (distance) C4'-P energy: -75.593 bonds (distance) P-C4' energy: -75.057 flat angles C4'-P-C4' energy: -96.411 flat angles P-C4'-P energy: -73.475 tors. eta vs tors. theta energy: -146.515 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1588.270952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.270952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.104582 (E_RNA) where: Base-Base interactions energy: -1125.808 where: short stacking energy: -489.307 Base-Backbone interact. energy: -0.928 local terms energy: -462.368728 where: bonds (distance) C4'-P energy: -82.519 bonds (distance) P-C4' energy: -75.927 flat angles C4'-P-C4' energy: -91.825 flat angles P-C4'-P energy: -64.187 tors. eta vs tors. theta energy: -147.911 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1560.426096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.426096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.869817 (E_RNA) where: Base-Base interactions energy: -1107.804 where: short stacking energy: -492.580 Base-Backbone interact. energy: -0.481 local terms energy: -453.584500 where: bonds (distance) C4'-P energy: -67.398 bonds (distance) P-C4' energy: -86.212 flat angles C4'-P-C4' energy: -94.054 flat angles P-C4'-P energy: -60.768 tors. eta vs tors. theta energy: -145.153 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1488.694043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.694043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.891771 (E_RNA) where: Base-Base interactions energy: -1046.977 where: short stacking energy: -448.986 Base-Backbone interact. energy: -0.735 local terms energy: -442.180113 where: bonds (distance) C4'-P energy: -73.288 bonds (distance) P-C4' energy: -79.532 flat angles C4'-P-C4' energy: -88.405 flat angles P-C4'-P energy: -66.214 tors. eta vs tors. theta energy: -134.741 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1457.184498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.184498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.973221 (E_RNA) where: Base-Base interactions energy: -1046.139 where: short stacking energy: -429.569 Base-Backbone interact. energy: -1.699 local terms energy: -410.135581 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -80.242 flat angles C4'-P-C4' energy: -87.679 flat angles P-C4'-P energy: -59.747 tors. eta vs tors. theta energy: -124.456 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1433.271024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.271024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.832978 (E_RNA) where: Base-Base interactions energy: -1020.869 where: short stacking energy: -442.282 Base-Backbone interact. energy: -1.128 local terms energy: -412.836858 where: bonds (distance) C4'-P energy: -72.068 bonds (distance) P-C4' energy: -81.656 flat angles C4'-P-C4' energy: -78.089 flat angles P-C4'-P energy: -52.793 tors. eta vs tors. theta energy: -128.230 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1356.580608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.580608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.509274 (E_RNA) where: Base-Base interactions energy: -958.727 where: short stacking energy: -411.089 Base-Backbone interact. energy: -1.285 local terms energy: -397.497739 where: bonds (distance) C4'-P energy: -75.502 bonds (distance) P-C4' energy: -86.406 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -121.451 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1277.338652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.338652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.231100 (E_RNA) where: Base-Base interactions energy: -904.625 where: short stacking energy: -381.085 Base-Backbone interact. energy: -1.235 local terms energy: -373.371544 where: bonds (distance) C4'-P energy: -55.341 bonds (distance) P-C4' energy: -71.088 flat angles C4'-P-C4' energy: -85.592 flat angles P-C4'-P energy: -53.010 tors. eta vs tors. theta energy: -108.340 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1186.173909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.173909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.236811 (E_RNA) where: Base-Base interactions energy: -826.629 where: short stacking energy: -350.817 Base-Backbone interact. energy: -1.593 local terms energy: -360.015080 where: bonds (distance) C4'-P energy: -63.115 bonds (distance) P-C4' energy: -65.958 flat angles C4'-P-C4' energy: -81.885 flat angles P-C4'-P energy: -51.608 tors. eta vs tors. theta energy: -97.449 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1087.492198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.492198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.531945 (E_RNA) where: Base-Base interactions energy: -773.760 where: short stacking energy: -347.811 Base-Backbone interact. energy: -2.400 local terms energy: -312.371818 where: bonds (distance) C4'-P energy: -59.115 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -68.420 flat angles P-C4'-P energy: -50.209 tors. eta vs tors. theta energy: -85.937 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1602.247317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.247317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.510449 (E_RNA) where: Base-Base interactions energy: -1140.664 where: short stacking energy: -503.948 Base-Backbone interact. energy: 0.177 local terms energy: -462.023493 where: bonds (distance) C4'-P energy: -82.581 bonds (distance) P-C4' energy: -67.667 flat angles C4'-P-C4' energy: -93.011 flat angles P-C4'-P energy: -65.434 tors. eta vs tors. theta energy: -153.331 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1556.788570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.788570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.101732 (E_RNA) where: Base-Base interactions energy: -1110.209 where: short stacking energy: -488.662 Base-Backbone interact. energy: -0.685 local terms energy: -448.207134 where: bonds (distance) C4'-P energy: -75.912 bonds (distance) P-C4' energy: -76.801 flat angles C4'-P-C4' energy: -89.296 flat angles P-C4'-P energy: -59.925 tors. eta vs tors. theta energy: -146.274 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1553.248424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.248424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.543225 (E_RNA) where: Base-Base interactions energy: -1097.900 where: short stacking energy: -491.539 Base-Backbone interact. energy: -0.141 local terms energy: -456.502763 where: bonds (distance) C4'-P energy: -69.163 bonds (distance) P-C4' energy: -69.341 flat angles C4'-P-C4' energy: -100.852 flat angles P-C4'-P energy: -66.264 tors. eta vs tors. theta energy: -150.884 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1486.296719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.296719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.859556 (E_RNA) where: Base-Base interactions energy: -1055.064 where: short stacking energy: -462.557 Base-Backbone interact. energy: -0.951 local terms energy: -430.843993 where: bonds (distance) C4'-P energy: -77.169 bonds (distance) P-C4' energy: -66.264 flat angles C4'-P-C4' energy: -91.207 flat angles P-C4'-P energy: -62.205 tors. eta vs tors. theta energy: -133.998 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1451.873647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.873647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.826880 (E_RNA) where: Base-Base interactions energy: -1045.436 where: short stacking energy: -425.764 Base-Backbone interact. energy: -1.205 local terms energy: -406.185872 where: bonds (distance) C4'-P energy: -71.871 bonds (distance) P-C4' energy: -68.648 flat angles C4'-P-C4' energy: -87.194 flat angles P-C4'-P energy: -51.113 tors. eta vs tors. theta energy: -127.360 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1445.136959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.136959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.231314 (E_RNA) where: Base-Base interactions energy: -1027.478 where: short stacking energy: -437.897 Base-Backbone interact. energy: -1.610 local terms energy: -417.143523 where: bonds (distance) C4'-P energy: -60.642 bonds (distance) P-C4' energy: -79.049 flat angles C4'-P-C4' energy: -84.011 flat angles P-C4'-P energy: -55.366 tors. eta vs tors. theta energy: -138.075 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1348.641983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.641983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.532537 (E_RNA) where: Base-Base interactions energy: -958.151 where: short stacking energy: -404.573 Base-Backbone interact. energy: -0.567 local terms energy: -391.814701 where: bonds (distance) C4'-P energy: -73.213 bonds (distance) P-C4' energy: -65.714 flat angles C4'-P-C4' energy: -84.227 flat angles P-C4'-P energy: -45.238 tors. eta vs tors. theta energy: -123.422 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1268.062806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.062806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.854534 (E_RNA) where: Base-Base interactions energy: -892.615 where: short stacking energy: -384.165 Base-Backbone interact. energy: -0.435 local terms energy: -375.804762 where: bonds (distance) C4'-P energy: -77.027 bonds (distance) P-C4' energy: -60.394 flat angles C4'-P-C4' energy: -82.807 flat angles P-C4'-P energy: -54.748 tors. eta vs tors. theta energy: -100.829 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1168.081667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.081667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.587018 (E_RNA) where: Base-Base interactions energy: -803.129 where: short stacking energy: -352.823 Base-Backbone interact. energy: -1.933 local terms energy: -364.525583 where: bonds (distance) C4'-P energy: -64.173 bonds (distance) P-C4' energy: -65.446 flat angles C4'-P-C4' energy: -81.746 flat angles P-C4'-P energy: -51.240 tors. eta vs tors. theta energy: -101.920 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1090.245570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.245570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.990477 (E_RNA) where: Base-Base interactions energy: -776.216 where: short stacking energy: -321.036 Base-Backbone interact. energy: -0.448 local terms energy: -314.326675 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -72.971 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -83.875 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1594.988085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.988085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.664112 (E_RNA) where: Base-Base interactions energy: -1134.886 where: short stacking energy: -478.984 Base-Backbone interact. energy: -2.893 local terms energy: -458.885582 where: bonds (distance) C4'-P energy: -78.391 bonds (distance) P-C4' energy: -80.279 flat angles C4'-P-C4' energy: -90.222 flat angles P-C4'-P energy: -65.419 tors. eta vs tors. theta energy: -144.575 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1563.326377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.326377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.388962 (E_RNA) where: Base-Base interactions energy: -1111.928 where: short stacking energy: -482.939 Base-Backbone interact. energy: -2.719 local terms energy: -450.741255 where: bonds (distance) C4'-P energy: -77.238 bonds (distance) P-C4' energy: -69.298 flat angles C4'-P-C4' energy: -91.384 flat angles P-C4'-P energy: -67.170 tors. eta vs tors. theta energy: -145.651 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1563.222095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.222095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.692881 (E_RNA) where: Base-Base interactions energy: -1101.154 where: short stacking energy: -486.331 Base-Backbone interact. energy: -2.579 local terms energy: -460.959956 where: bonds (distance) C4'-P energy: -74.880 bonds (distance) P-C4' energy: -81.590 flat angles C4'-P-C4' energy: -93.357 flat angles P-C4'-P energy: -61.241 tors. eta vs tors. theta energy: -149.892 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1456.927410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.927410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.824588 (E_RNA) where: Base-Base interactions energy: -1031.418 where: short stacking energy: -452.736 Base-Backbone interact. energy: 0.780 local terms energy: -427.187300 where: bonds (distance) C4'-P energy: -69.634 bonds (distance) P-C4' energy: -68.019 flat angles C4'-P-C4' energy: -91.858 flat angles P-C4'-P energy: -67.552 tors. eta vs tors. theta energy: -130.124 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1483.362751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.362751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.703650 (E_RNA) where: Base-Base interactions energy: -1045.338 where: short stacking energy: -453.307 Base-Backbone interact. energy: -1.932 local terms energy: -438.433927 where: bonds (distance) C4'-P energy: -65.923 bonds (distance) P-C4' energy: -74.910 flat angles C4'-P-C4' energy: -92.449 flat angles P-C4'-P energy: -67.960 tors. eta vs tors. theta energy: -137.191 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1429.020485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.020485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.008110 (E_RNA) where: Base-Base interactions energy: -1026.628 where: short stacking energy: -407.896 Base-Backbone interact. energy: -0.009 local terms energy: -404.370827 where: bonds (distance) C4'-P energy: -71.762 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -87.455 flat angles P-C4'-P energy: -66.246 tors. eta vs tors. theta energy: -118.405 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1319.695797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.695797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.466340 (E_RNA) where: Base-Base interactions energy: -936.531 where: short stacking energy: -396.059 Base-Backbone interact. energy: -1.229 local terms energy: -382.706423 where: bonds (distance) C4'-P energy: -66.495 bonds (distance) P-C4' energy: -66.527 flat angles C4'-P-C4' energy: -90.358 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -116.777 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1284.916518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.916518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.631276 (E_RNA) where: Base-Base interactions energy: -904.892 where: short stacking energy: -388.809 Base-Backbone interact. energy: 1.785 local terms energy: -382.524256 where: bonds (distance) C4'-P energy: -76.873 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -77.788 flat angles P-C4'-P energy: -63.771 tors. eta vs tors. theta energy: -100.381 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1118.391237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.391237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.705010 (E_RNA) where: Base-Base interactions energy: -793.615 where: short stacking energy: -321.854 Base-Backbone interact. energy: 1.357 local terms energy: -326.446528 where: bonds (distance) C4'-P energy: -62.610 bonds (distance) P-C4' energy: -63.145 flat angles C4'-P-C4' energy: -71.422 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -83.756 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1075.613771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.613771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.228367 (E_RNA) where: Base-Base interactions energy: -765.228 where: short stacking energy: -319.726 Base-Backbone interact. energy: -1.101 local terms energy: -311.899333 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -59.500 flat angles C4'-P-C4' energy: -74.174 flat angles P-C4'-P energy: -45.207 tors. eta vs tors. theta energy: -83.960 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1597.721536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.721536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.648326 (E_RNA) where: Base-Base interactions energy: -1135.800 where: short stacking energy: -493.410 Base-Backbone interact. energy: -0.186 local terms energy: -462.662287 where: bonds (distance) C4'-P energy: -65.842 bonds (distance) P-C4' energy: -87.067 flat angles C4'-P-C4' energy: -100.149 flat angles P-C4'-P energy: -62.732 tors. eta vs tors. theta energy: -146.873 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1575.713456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.713456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.030961 (E_RNA) where: Base-Base interactions energy: -1113.936 where: short stacking energy: -481.238 Base-Backbone interact. energy: -2.627 local terms energy: -460.468160 where: bonds (distance) C4'-P energy: -78.412 bonds (distance) P-C4' energy: -86.985 flat angles C4'-P-C4' energy: -87.532 flat angles P-C4'-P energy: -60.972 tors. eta vs tors. theta energy: -146.566 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1539.846024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.846024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.494040 (E_RNA) where: Base-Base interactions energy: -1081.502 where: short stacking energy: -478.516 Base-Backbone interact. energy: -2.143 local terms energy: -457.848839 where: bonds (distance) C4'-P energy: -78.421 bonds (distance) P-C4' energy: -68.267 flat angles C4'-P-C4' energy: -101.418 flat angles P-C4'-P energy: -60.789 tors. eta vs tors. theta energy: -148.954 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1527.087367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.087367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.727146 (E_RNA) where: Base-Base interactions energy: -1073.528 where: short stacking energy: -452.499 Base-Backbone interact. energy: -0.781 local terms energy: -455.418671 where: bonds (distance) C4'-P energy: -78.095 bonds (distance) P-C4' energy: -69.733 flat angles C4'-P-C4' energy: -91.785 flat angles P-C4'-P energy: -75.068 tors. eta vs tors. theta energy: -140.738 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1456.999276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.999276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.752712 (E_RNA) where: Base-Base interactions energy: -1052.949 where: short stacking energy: -465.016 Base-Backbone interact. energy: -0.551 local terms energy: -405.252712 where: bonds (distance) C4'-P energy: -61.968 bonds (distance) P-C4' energy: -64.974 flat angles C4'-P-C4' energy: -93.144 flat angles P-C4'-P energy: -59.865 tors. eta vs tors. theta energy: -125.302 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1416.870518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.870518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.138716 (E_RNA) where: Base-Base interactions energy: -1022.856 where: short stacking energy: -413.190 Base-Backbone interact. energy: -2.758 local terms energy: -393.524306 where: bonds (distance) C4'-P energy: -75.191 bonds (distance) P-C4' energy: -75.433 flat angles C4'-P-C4' energy: -76.900 flat angles P-C4'-P energy: -49.665 tors. eta vs tors. theta energy: -116.335 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1325.953187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.953187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.218388 (E_RNA) where: Base-Base interactions energy: -941.873 where: short stacking energy: -406.101 Base-Backbone interact. energy: -1.684 local terms energy: -384.661693 where: bonds (distance) C4'-P energy: -61.791 bonds (distance) P-C4' energy: -69.719 flat angles C4'-P-C4' energy: -86.393 flat angles P-C4'-P energy: -47.488 tors. eta vs tors. theta energy: -119.272 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1286.266497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.266497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.069015 (E_RNA) where: Base-Base interactions energy: -924.852 where: short stacking energy: -382.946 Base-Backbone interact. energy: -0.343 local terms energy: -361.873463 where: bonds (distance) C4'-P energy: -73.909 bonds (distance) P-C4' energy: -66.692 flat angles C4'-P-C4' energy: -76.644 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -105.239 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1113.856096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.856096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.929738 (E_RNA) where: Base-Base interactions energy: -795.982 where: short stacking energy: -339.357 Base-Backbone interact. energy: -2.072 local terms energy: -316.875961 where: bonds (distance) C4'-P energy: -67.050 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -66.654 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -89.451 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1182.593906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.593906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.458039 (E_RNA) where: Base-Base interactions energy: -838.628 where: short stacking energy: -366.730 Base-Backbone interact. energy: 0.189 local terms energy: -346.019356 where: bonds (distance) C4'-P energy: -58.593 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -65.860 flat angles P-C4'-P energy: -60.942 tors. eta vs tors. theta energy: -104.135 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1605.450712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.450712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.101199 (E_RNA) where: Base-Base interactions energy: -1140.475 where: short stacking energy: -485.535 Base-Backbone interact. energy: 0.489 local terms energy: -467.115114 where: bonds (distance) C4'-P energy: -74.257 bonds (distance) P-C4' energy: -82.147 flat angles C4'-P-C4' energy: -99.734 flat angles P-C4'-P energy: -60.761 tors. eta vs tors. theta energy: -150.216 Dist. restrs. and SS energy: 1.650 (S_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: 258 Temperature: 0.950000 Total energy: -1581.542900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.542900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.405353 (E_RNA) where: Base-Base interactions energy: -1123.088 where: short stacking energy: -488.987 Base-Backbone interact. energy: -1.047 local terms energy: -459.270629 where: bonds (distance) C4'-P energy: -77.596 bonds (distance) P-C4' energy: -70.927 flat angles C4'-P-C4' energy: -99.339 flat angles P-C4'-P energy: -64.191 tors. eta vs tors. theta energy: -147.218 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1570.320466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.320466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.635690 (E_RNA) where: Base-Base interactions energy: -1117.557 where: short stacking energy: -515.986 Base-Backbone interact. energy: -3.548 local terms energy: -451.530976 where: bonds (distance) C4'-P energy: -70.621 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -96.123 flat angles P-C4'-P energy: -71.055 tors. eta vs tors. theta energy: -157.250 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1517.118264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.118264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.747411 (E_RNA) where: Base-Base interactions energy: -1075.117 where: short stacking energy: -459.923 Base-Backbone interact. energy: 0.097 local terms energy: -443.727545 where: bonds (distance) C4'-P energy: -72.027 bonds (distance) P-C4' energy: -75.303 flat angles C4'-P-C4' energy: -88.990 flat angles P-C4'-P energy: -68.578 tors. eta vs tors. theta energy: -138.830 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1439.553664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.553664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.438355 (E_RNA) where: Base-Base interactions energy: -1030.148 where: short stacking energy: -423.983 Base-Backbone interact. energy: 0.742 local terms energy: -412.032444 where: bonds (distance) C4'-P energy: -56.118 bonds (distance) P-C4' energy: -81.460 flat angles C4'-P-C4' energy: -88.458 flat angles P-C4'-P energy: -61.843 tors. eta vs tors. theta energy: -124.152 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1435.863964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.863964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.426232 (E_RNA) where: Base-Base interactions energy: -1036.295 where: short stacking energy: -439.519 Base-Backbone interact. energy: -0.427 local terms energy: -399.704073 where: bonds (distance) C4'-P energy: -63.172 bonds (distance) P-C4' energy: -67.951 flat angles C4'-P-C4' energy: -78.186 flat angles P-C4'-P energy: -58.673 tors. eta vs tors. theta energy: -131.722 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1295.613551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.613551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.232476 (E_RNA) where: Base-Base interactions energy: -926.391 where: short stacking energy: -373.758 Base-Backbone interact. energy: -0.458 local terms energy: -371.383860 where: bonds (distance) C4'-P energy: -60.243 bonds (distance) P-C4' energy: -70.139 flat angles C4'-P-C4' energy: -81.001 flat angles P-C4'-P energy: -54.294 tors. eta vs tors. theta energy: -105.707 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1307.144463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.144463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.697164 (E_RNA) where: Base-Base interactions energy: -927.977 where: short stacking energy: -404.793 Base-Backbone interact. energy: -1.247 local terms energy: -378.472789 where: bonds (distance) C4'-P energy: -64.992 bonds (distance) P-C4' energy: -63.363 flat angles C4'-P-C4' energy: -83.722 flat angles P-C4'-P energy: -56.581 tors. eta vs tors. theta energy: -109.815 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1232.564769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.564769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.028158 (E_RNA) where: Base-Base interactions energy: -863.484 where: short stacking energy: -381.458 Base-Backbone interact. energy: -1.418 local terms energy: -369.126157 where: bonds (distance) C4'-P energy: -56.035 bonds (distance) P-C4' energy: -62.632 flat angles C4'-P-C4' energy: -78.409 flat angles P-C4'-P energy: -63.167 tors. eta vs tors. theta energy: -108.883 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1111.078205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.078205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.762239 (E_RNA) where: Base-Base interactions energy: -782.225 where: short stacking energy: -339.747 Base-Backbone interact. energy: 0.618 local terms energy: -330.155176 where: bonds (distance) C4'-P energy: -63.427 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -72.166 flat angles P-C4'-P energy: -61.150 tors. eta vs tors. theta energy: -90.899 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1609.347789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.347789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.280795 (E_RNA) where: Base-Base interactions energy: -1150.018 where: short stacking energy: -510.964 Base-Backbone interact. energy: -2.959 local terms energy: -457.303865 where: bonds (distance) C4'-P energy: -68.885 bonds (distance) P-C4' energy: -84.152 flat angles C4'-P-C4' energy: -95.321 flat angles P-C4'-P energy: -62.034 tors. eta vs tors. theta energy: -146.912 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1573.564800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.564800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.089670 (E_RNA) where: Base-Base interactions energy: -1132.233 where: short stacking energy: -507.068 Base-Backbone interact. energy: -0.984 local terms energy: -441.873391 where: bonds (distance) C4'-P energy: -70.779 bonds (distance) P-C4' energy: -72.402 flat angles C4'-P-C4' energy: -92.230 flat angles P-C4'-P energy: -56.617 tors. eta vs tors. theta energy: -149.846 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1563.692044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.692044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.088774 (E_RNA) where: Base-Base interactions energy: -1097.520 where: short stacking energy: -494.043 Base-Backbone interact. energy: -0.810 local terms energy: -468.759535 where: bonds (distance) C4'-P energy: -80.035 bonds (distance) P-C4' energy: -79.273 flat angles C4'-P-C4' energy: -86.303 flat angles P-C4'-P energy: -75.210 tors. eta vs tors. theta energy: -147.938 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1536.632455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.632455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.516670 (E_RNA) where: Base-Base interactions energy: -1096.786 where: short stacking energy: -485.974 Base-Backbone interact. energy: -0.581 local terms energy: -440.149535 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -79.090 flat angles C4'-P-C4' energy: -89.663 flat angles P-C4'-P energy: -67.297 tors. eta vs tors. theta energy: -146.654 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1474.636719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.636719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.780304 (E_RNA) where: Base-Base interactions energy: -1061.591 where: short stacking energy: -433.163 Base-Backbone interact. energy: -0.317 local terms energy: -413.872649 where: bonds (distance) C4'-P energy: -77.053 bonds (distance) P-C4' energy: -68.112 flat angles C4'-P-C4' energy: -86.607 flat angles P-C4'-P energy: -59.314 tors. eta vs tors. theta energy: -122.787 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1408.778603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.778603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.327550 (E_RNA) where: Base-Base interactions energy: -989.155 where: short stacking energy: -422.540 Base-Backbone interact. energy: 0.630 local terms energy: -424.802552 where: bonds (distance) C4'-P energy: -68.557 bonds (distance) P-C4' energy: -71.134 flat angles C4'-P-C4' energy: -90.750 flat angles P-C4'-P energy: -56.106 tors. eta vs tors. theta energy: -138.256 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1314.540094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.540094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.933410 (E_RNA) where: Base-Base interactions energy: -909.509 where: short stacking energy: -398.727 Base-Backbone interact. energy: -0.912 local terms energy: -405.512445 where: bonds (distance) C4'-P energy: -68.995 bonds (distance) P-C4' energy: -78.018 flat angles C4'-P-C4' energy: -82.068 flat angles P-C4'-P energy: -58.974 tors. eta vs tors. theta energy: -117.457 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1256.031908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.031908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.296506 (E_RNA) where: Base-Base interactions energy: -904.550 where: short stacking energy: -392.740 Base-Backbone interact. energy: -0.310 local terms energy: -352.435877 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -79.119 flat angles P-C4'-P energy: -64.333 tors. eta vs tors. theta energy: -107.966 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1185.457399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.457399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.996074 (E_RNA) where: Base-Base interactions energy: -827.663 where: short stacking energy: -344.023 Base-Backbone interact. energy: -1.127 local terms energy: -360.206760 where: bonds (distance) C4'-P energy: -77.653 bonds (distance) P-C4' energy: -60.332 flat angles C4'-P-C4' energy: -75.167 flat angles P-C4'-P energy: -48.342 tors. eta vs tors. theta energy: -98.711 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1088.655046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.655046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.604145 (E_RNA) where: Base-Base interactions energy: -782.209 where: short stacking energy: -315.050 Base-Backbone interact. energy: -0.007 local terms energy: -307.388403 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -60.629 flat angles C4'-P-C4' energy: -62.766 flat angles P-C4'-P energy: -52.529 tors. eta vs tors. theta energy: -85.384 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1613.071124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.071124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.255481 (E_RNA) where: Base-Base interactions energy: -1139.538 where: short stacking energy: -503.291 Base-Backbone interact. energy: -1.844 local terms energy: -471.873745 where: bonds (distance) C4'-P energy: -86.724 bonds (distance) P-C4' energy: -76.846 flat angles C4'-P-C4' energy: -96.145 flat angles P-C4'-P energy: -65.744 tors. eta vs tors. theta energy: -146.415 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1550.095524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.095524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.883530 (E_RNA) where: Base-Base interactions energy: -1091.075 where: short stacking energy: -479.153 Base-Backbone interact. energy: -0.195 local terms energy: -460.613535 where: bonds (distance) C4'-P energy: -71.926 bonds (distance) P-C4' energy: -88.527 flat angles C4'-P-C4' energy: -99.370 flat angles P-C4'-P energy: -60.381 tors. eta vs tors. theta energy: -140.408 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1549.112339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.112339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.930647 (E_RNA) where: Base-Base interactions energy: -1096.028 where: short stacking energy: -478.700 Base-Backbone interact. energy: -0.211 local terms energy: -453.691976 where: bonds (distance) C4'-P energy: -83.393 bonds (distance) P-C4' energy: -77.413 flat angles C4'-P-C4' energy: -90.122 flat angles P-C4'-P energy: -56.758 tors. eta vs tors. theta energy: -146.005 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1516.405788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.405788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.171448 (E_RNA) where: Base-Base interactions energy: -1065.666 where: short stacking energy: -472.130 Base-Backbone interact. energy: -0.354 local terms energy: -452.151891 where: bonds (distance) C4'-P energy: -74.487 bonds (distance) P-C4' energy: -76.486 flat angles C4'-P-C4' energy: -91.849 flat angles P-C4'-P energy: -67.860 tors. eta vs tors. theta energy: -141.470 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1454.626329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.626329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.706595 (E_RNA) where: Base-Base interactions energy: -1031.285 where: short stacking energy: -421.380 Base-Backbone interact. energy: -0.310 local terms energy: -424.111336 where: bonds (distance) C4'-P energy: -71.114 bonds (distance) P-C4' energy: -77.207 flat angles C4'-P-C4' energy: -84.015 flat angles P-C4'-P energy: -61.329 tors. eta vs tors. theta energy: -130.446 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1389.546032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.546032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.370893 (E_RNA) where: Base-Base interactions energy: -982.896 where: short stacking energy: -425.465 Base-Backbone interact. energy: -1.483 local terms energy: -406.991872 where: bonds (distance) C4'-P energy: -75.946 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -82.374 flat angles P-C4'-P energy: -57.248 tors. eta vs tors. theta energy: -120.422 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1311.191935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.191935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.293750 (E_RNA) where: Base-Base interactions energy: -938.930 where: short stacking energy: -412.857 Base-Backbone interact. energy: -1.977 local terms energy: -371.387096 where: bonds (distance) C4'-P energy: -64.186 bonds (distance) P-C4' energy: -67.246 flat angles C4'-P-C4' energy: -83.462 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -119.006 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1279.657085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.657085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.537212 (E_RNA) where: Base-Base interactions energy: -911.389 where: short stacking energy: -386.540 Base-Backbone interact. energy: -0.347 local terms energy: -369.801151 where: bonds (distance) C4'-P energy: -69.964 bonds (distance) P-C4' energy: -70.903 flat angles C4'-P-C4' energy: -84.534 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -102.333 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1105.205244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.205244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.958205 (E_RNA) where: Base-Base interactions energy: -801.237 where: short stacking energy: -356.083 Base-Backbone interact. energy: -1.120 local terms energy: -303.600603 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -68.509 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -82.674 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1140.531277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.531277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.573989 (E_RNA) where: Base-Base interactions energy: -819.328 where: short stacking energy: -345.906 Base-Backbone interact. energy: -0.994 local terms energy: -321.252099 where: bonds (distance) C4'-P energy: -64.621 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -67.435 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -102.715 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1618.023260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.023260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.088992 (E_RNA) where: Base-Base interactions energy: -1138.660 where: short stacking energy: -505.618 Base-Backbone interact. energy: -0.632 local terms energy: -479.797531 where: bonds (distance) C4'-P energy: -91.429 bonds (distance) P-C4' energy: -73.354 flat angles C4'-P-C4' energy: -97.069 flat angles P-C4'-P energy: -68.322 tors. eta vs tors. theta energy: -149.623 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1557.665158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.665158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.090979 (E_RNA) where: Base-Base interactions energy: -1104.359 where: short stacking energy: -488.035 Base-Backbone interact. energy: -0.580 local terms energy: -454.152348 where: bonds (distance) C4'-P energy: -73.733 bonds (distance) P-C4' energy: -81.066 flat angles C4'-P-C4' energy: -93.080 flat angles P-C4'-P energy: -66.935 tors. eta vs tors. theta energy: -139.338 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1537.087076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.087076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.208182 (E_RNA) where: Base-Base interactions energy: -1091.495 where: short stacking energy: -459.915 Base-Backbone interact. energy: -0.284 local terms energy: -446.429712 where: bonds (distance) C4'-P energy: -68.272 bonds (distance) P-C4' energy: -82.864 flat angles C4'-P-C4' energy: -93.550 flat angles P-C4'-P energy: -60.313 tors. eta vs tors. theta energy: -141.431 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1506.220401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.220401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.419392 (E_RNA) where: Base-Base interactions energy: -1089.457 where: short stacking energy: -471.573 Base-Backbone interact. energy: -1.356 local terms energy: -416.606336 where: bonds (distance) C4'-P energy: -72.537 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -86.343 flat angles P-C4'-P energy: -53.863 tors. eta vs tors. theta energy: -141.329 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1486.054747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.054747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.785626 (E_RNA) where: Base-Base interactions energy: -1071.186 where: short stacking energy: -458.035 Base-Backbone interact. energy: 0.482 local terms energy: -416.081400 where: bonds (distance) C4'-P energy: -78.369 bonds (distance) P-C4' energy: -66.387 flat angles C4'-P-C4' energy: -89.300 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -134.721 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1332.948265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.948265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.114572 (E_RNA) where: Base-Base interactions energy: -938.142 where: short stacking energy: -403.977 Base-Backbone interact. energy: -2.237 local terms energy: -393.735466 where: bonds (distance) C4'-P energy: -74.657 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -78.404 flat angles P-C4'-P energy: -63.618 tors. eta vs tors. theta energy: -114.563 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1364.055877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.055877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.633385 (E_RNA) where: Base-Base interactions energy: -952.121 where: short stacking energy: -408.297 Base-Backbone interact. energy: -1.996 local terms energy: -411.515595 where: bonds (distance) C4'-P energy: -81.008 bonds (distance) P-C4' energy: -70.770 flat angles C4'-P-C4' energy: -83.827 flat angles P-C4'-P energy: -58.999 tors. eta vs tors. theta energy: -116.912 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1331.150204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.150204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.441988 (E_RNA) where: Base-Base interactions energy: -961.098 where: short stacking energy: -414.240 Base-Backbone interact. energy: -0.626 local terms energy: -370.717252 where: bonds (distance) C4'-P energy: -59.545 bonds (distance) P-C4' energy: -70.180 flat angles C4'-P-C4' energy: -87.873 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -109.916 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1138.827921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.827921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.589329 (E_RNA) where: Base-Base interactions energy: -792.807 where: short stacking energy: -345.366 Base-Backbone interact. energy: -1.105 local terms energy: -345.677411 where: bonds (distance) C4'-P energy: -65.234 bonds (distance) P-C4' energy: -63.402 flat angles C4'-P-C4' energy: -66.655 flat angles P-C4'-P energy: -50.605 tors. eta vs tors. theta energy: -99.781 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1170.881692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.881692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.445652 (E_RNA) where: Base-Base interactions energy: -846.212 where: short stacking energy: -343.638 Base-Backbone interact. energy: 3.084 local terms energy: -329.317795 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -64.209 flat angles C4'-P-C4' energy: -79.780 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -98.527 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1595.823191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.823191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.403704 (E_RNA) where: Base-Base interactions energy: -1138.496 where: short stacking energy: -495.505 Base-Backbone interact. energy: -1.487 local terms energy: -457.420319 where: bonds (distance) C4'-P energy: -76.916 bonds (distance) P-C4' energy: -74.731 flat angles C4'-P-C4' energy: -93.376 flat angles P-C4'-P energy: -58.606 tors. eta vs tors. theta energy: -153.792 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1576.565960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.565960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.267641 (E_RNA) where: Base-Base interactions energy: -1104.279 where: short stacking energy: -487.302 Base-Backbone interact. energy: -0.158 local terms energy: -473.831126 where: bonds (distance) C4'-P energy: -83.125 bonds (distance) P-C4' energy: -85.643 flat angles C4'-P-C4' energy: -93.765 flat angles P-C4'-P energy: -63.211 tors. eta vs tors. theta energy: -148.088 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1541.986109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.986109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.938191 (E_RNA) where: Base-Base interactions energy: -1093.706 where: short stacking energy: -483.855 Base-Backbone interact. energy: -0.828 local terms energy: -448.403578 where: bonds (distance) C4'-P energy: -78.365 bonds (distance) P-C4' energy: -74.885 flat angles C4'-P-C4' energy: -93.285 flat angles P-C4'-P energy: -59.101 tors. eta vs tors. theta energy: -142.767 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1489.371743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.371743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.510178 (E_RNA) where: Base-Base interactions energy: -1043.696 where: short stacking energy: -454.843 Base-Backbone interact. energy: -0.854 local terms energy: -446.959850 where: bonds (distance) C4'-P energy: -69.449 bonds (distance) P-C4' energy: -78.898 flat angles C4'-P-C4' energy: -100.978 flat angles P-C4'-P energy: -63.047 tors. eta vs tors. theta energy: -134.588 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1455.823261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.823261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.429311 (E_RNA) where: Base-Base interactions energy: -1055.985 where: short stacking energy: -441.851 Base-Backbone interact. energy: -1.182 local terms energy: -401.261627 where: bonds (distance) C4'-P energy: -67.784 bonds (distance) P-C4' energy: -70.111 flat angles C4'-P-C4' energy: -80.829 flat angles P-C4'-P energy: -56.291 tors. eta vs tors. theta energy: -126.247 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1377.048790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.048790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.726877 (E_RNA) where: Base-Base interactions energy: -968.346 where: short stacking energy: -418.769 Base-Backbone interact. energy: -2.678 local terms energy: -406.702852 where: bonds (distance) C4'-P energy: -69.451 bonds (distance) P-C4' energy: -71.066 flat angles C4'-P-C4' energy: -84.699 flat angles P-C4'-P energy: -65.895 tors. eta vs tors. theta energy: -115.592 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1358.551807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.551807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.243311 (E_RNA) where: Base-Base interactions energy: -970.931 where: short stacking energy: -407.156 Base-Backbone interact. energy: -1.095 local terms energy: -388.217928 where: bonds (distance) C4'-P energy: -73.523 bonds (distance) P-C4' energy: -64.524 flat angles C4'-P-C4' energy: -79.647 flat angles P-C4'-P energy: -52.833 tors. eta vs tors. theta energy: -117.691 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1255.423959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.423959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.960934 (E_RNA) where: Base-Base interactions energy: -893.541 where: short stacking energy: -382.924 Base-Backbone interact. energy: -0.592 local terms energy: -361.828272 where: bonds (distance) C4'-P energy: -59.069 bonds (distance) P-C4' energy: -62.388 flat angles C4'-P-C4' energy: -80.938 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -108.647 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1167.466817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.466817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.352384 (E_RNA) where: Base-Base interactions energy: -821.383 where: short stacking energy: -313.626 Base-Backbone interact. energy: -4.384 local terms energy: -342.586294 where: bonds (distance) C4'-P energy: -66.994 bonds (distance) P-C4' energy: -77.881 flat angles C4'-P-C4' energy: -74.559 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -85.883 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1078.592269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.592269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.876728 (E_RNA) where: Base-Base interactions energy: -735.656 where: short stacking energy: -306.731 Base-Backbone interact. energy: 1.377 local terms energy: -345.597036 where: bonds (distance) C4'-P energy: -63.383 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -75.657 flat angles P-C4'-P energy: -55.784 tors. eta vs tors. theta energy: -88.761 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1616.219341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.219341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.556930 (E_RNA) where: Base-Base interactions energy: -1147.055 where: short stacking energy: -512.428 Base-Backbone interact. energy: -1.545 local terms energy: -467.956369 where: bonds (distance) C4'-P energy: -75.142 bonds (distance) P-C4' energy: -80.658 flat angles C4'-P-C4' energy: -95.016 flat angles P-C4'-P energy: -63.377 tors. eta vs tors. theta energy: -153.763 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1577.171264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.171264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.634535 (E_RNA) where: Base-Base interactions energy: -1110.462 where: short stacking energy: -500.709 Base-Backbone interact. energy: -1.144 local terms energy: -467.029441 where: bonds (distance) C4'-P energy: -86.985 bonds (distance) P-C4' energy: -72.636 flat angles C4'-P-C4' energy: -94.642 flat angles P-C4'-P energy: -61.502 tors. eta vs tors. theta energy: -151.264 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1558.100360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.100360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.154771 (E_RNA) where: Base-Base interactions energy: -1097.812 where: short stacking energy: -480.963 Base-Backbone interact. energy: -0.501 local terms energy: -460.842238 where: bonds (distance) C4'-P energy: -73.158 bonds (distance) P-C4' energy: -83.562 flat angles C4'-P-C4' energy: -89.835 flat angles P-C4'-P energy: -62.087 tors. eta vs tors. theta energy: -152.200 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1546.406347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.406347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.668552 (E_RNA) where: Base-Base interactions energy: -1082.761 where: short stacking energy: -475.742 Base-Backbone interact. energy: -1.841 local terms energy: -463.066380 where: bonds (distance) C4'-P energy: -74.980 bonds (distance) P-C4' energy: -74.634 flat angles C4'-P-C4' energy: -96.717 flat angles P-C4'-P energy: -66.800 tors. eta vs tors. theta energy: -149.935 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1460.761338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.761338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.535784 (E_RNA) where: Base-Base interactions energy: -1038.849 where: short stacking energy: -440.351 Base-Backbone interact. energy: -1.376 local terms energy: -422.311273 where: bonds (distance) C4'-P energy: -71.678 bonds (distance) P-C4' energy: -76.138 flat angles C4'-P-C4' energy: -97.050 flat angles P-C4'-P energy: -55.042 tors. eta vs tors. theta energy: -122.404 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1363.109354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.109354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.656422 (E_RNA) where: Base-Base interactions energy: -968.039 where: short stacking energy: -403.798 Base-Backbone interact. energy: -2.455 local terms energy: -393.162957 where: bonds (distance) C4'-P energy: -69.818 bonds (distance) P-C4' energy: -65.122 flat angles C4'-P-C4' energy: -81.040 flat angles P-C4'-P energy: -62.818 tors. eta vs tors. theta energy: -114.366 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1379.462294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.462294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.802865 (E_RNA) where: Base-Base interactions energy: -978.465 where: short stacking energy: -420.479 Base-Backbone interact. energy: -1.130 local terms energy: -401.208479 where: bonds (distance) C4'-P energy: -65.431 bonds (distance) P-C4' energy: -70.540 flat angles C4'-P-C4' energy: -82.273 flat angles P-C4'-P energy: -53.223 tors. eta vs tors. theta energy: -129.740 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1291.854320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.854320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.775272 (E_RNA) where: Base-Base interactions energy: -920.357 where: short stacking energy: -402.636 Base-Backbone interact. energy: -2.242 local terms energy: -371.175472 where: bonds (distance) C4'-P energy: -63.039 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -88.331 flat angles P-C4'-P energy: -52.410 tors. eta vs tors. theta energy: -108.399 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1214.509238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.509238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.364916 (E_RNA) where: Base-Base interactions energy: -841.782 where: short stacking energy: -348.867 Base-Backbone interact. energy: -3.359 local terms energy: -372.223624 where: bonds (distance) C4'-P energy: -61.012 bonds (distance) P-C4' energy: -72.381 flat angles C4'-P-C4' energy: -81.960 flat angles P-C4'-P energy: -52.778 tors. eta vs tors. theta energy: -104.093 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1067.374671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.374671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.700136 (E_RNA) where: Base-Base interactions energy: -748.017 where: short stacking energy: -321.566 Base-Backbone interact. energy: -2.366 local terms energy: -318.317313 where: bonds (distance) C4'-P energy: -61.898 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -75.849 flat angles P-C4'-P energy: -49.781 tors. eta vs tors. theta energy: -75.710 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1615.376956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.376956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.022056 (E_RNA) where: Base-Base interactions energy: -1148.803 where: short stacking energy: -513.058 Base-Backbone interact. energy: -0.668 local terms energy: -467.551122 where: bonds (distance) C4'-P energy: -78.191 bonds (distance) P-C4' energy: -83.065 flat angles C4'-P-C4' energy: -95.094 flat angles P-C4'-P energy: -66.428 tors. eta vs tors. theta energy: -144.772 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1571.012941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.012941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.058068 (E_RNA) where: Base-Base interactions energy: -1130.056 where: short stacking energy: -488.758 Base-Backbone interact. energy: -0.202 local terms energy: -442.799585 where: bonds (distance) C4'-P energy: -77.664 bonds (distance) P-C4' energy: -64.811 flat angles C4'-P-C4' energy: -91.166 flat angles P-C4'-P energy: -59.591 tors. eta vs tors. theta energy: -149.567 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1535.045619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.045619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.149371 (E_RNA) where: Base-Base interactions energy: -1080.034 where: short stacking energy: -464.951 Base-Backbone interact. energy: -0.556 local terms energy: -456.559133 where: bonds (distance) C4'-P energy: -79.149 bonds (distance) P-C4' energy: -77.660 flat angles C4'-P-C4' energy: -86.826 flat angles P-C4'-P energy: -70.378 tors. eta vs tors. theta energy: -142.546 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1524.597039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.597039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.246324 (E_RNA) where: Base-Base interactions energy: -1070.494 where: short stacking energy: -487.502 Base-Backbone interact. energy: -0.253 local terms energy: -454.498707 where: bonds (distance) C4'-P energy: -66.237 bonds (distance) P-C4' energy: -84.702 flat angles C4'-P-C4' energy: -93.982 flat angles P-C4'-P energy: -55.931 tors. eta vs tors. theta energy: -153.647 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1424.226276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.226276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.040148 (E_RNA) where: Base-Base interactions energy: -986.466 where: short stacking energy: -407.788 Base-Backbone interact. energy: 0.185 local terms energy: -439.759232 where: bonds (distance) C4'-P energy: -82.119 bonds (distance) P-C4' energy: -76.474 flat angles C4'-P-C4' energy: -89.128 flat angles P-C4'-P energy: -64.124 tors. eta vs tors. theta energy: -127.914 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1370.937145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.937145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.219426 (E_RNA) where: Base-Base interactions energy: -951.129 where: short stacking energy: -421.838 Base-Backbone interact. energy: -0.528 local terms energy: -420.562567 where: bonds (distance) C4'-P energy: -73.407 bonds (distance) P-C4' energy: -72.364 flat angles C4'-P-C4' energy: -87.774 flat angles P-C4'-P energy: -63.377 tors. eta vs tors. theta energy: -123.641 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1409.717356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.717356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.754238 (E_RNA) where: Base-Base interactions energy: -1033.393 where: short stacking energy: -436.509 Base-Backbone interact. energy: -1.238 local terms energy: -378.123258 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -65.060 flat angles C4'-P-C4' energy: -78.242 flat angles P-C4'-P energy: -48.743 tors. eta vs tors. theta energy: -129.620 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1301.989271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.989271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.473781 (E_RNA) where: Base-Base interactions energy: -933.516 where: short stacking energy: -391.276 Base-Backbone interact. energy: 1.797 local terms energy: -370.755025 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -70.210 flat angles C4'-P-C4' energy: -81.783 flat angles P-C4'-P energy: -61.151 tors. eta vs tors. theta energy: -109.486 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1238.876486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.876486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.812844 (E_RNA) where: Base-Base interactions energy: -884.597 where: short stacking energy: -373.416 Base-Backbone interact. energy: -1.928 local terms energy: -353.287431 where: bonds (distance) C4'-P energy: -61.930 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -73.201 flat angles P-C4'-P energy: -48.856 tors. eta vs tors. theta energy: -110.553 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1075.174291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.174291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.500813 (E_RNA) where: Base-Base interactions energy: -748.105 where: short stacking energy: -314.882 Base-Backbone interact. energy: -2.064 local terms energy: -326.331224 where: bonds (distance) C4'-P energy: -61.284 bonds (distance) P-C4' energy: -68.931 flat angles C4'-P-C4' energy: -71.239 flat angles P-C4'-P energy: -48.257 tors. eta vs tors. theta energy: -76.619 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1598.801085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.801085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.976818 (E_RNA) where: Base-Base interactions energy: -1148.861 where: short stacking energy: -501.731 Base-Backbone interact. energy: -0.065 local terms energy: -451.050532 where: bonds (distance) C4'-P energy: -79.931 bonds (distance) P-C4' energy: -75.189 flat angles C4'-P-C4' energy: -88.336 flat angles P-C4'-P energy: -60.180 tors. eta vs tors. theta energy: -147.415 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1553.083523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.083523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.862249 (E_RNA) where: Base-Base interactions energy: -1092.744 where: short stacking energy: -484.128 Base-Backbone interact. energy: -3.105 local terms energy: -459.013887 where: bonds (distance) C4'-P energy: -86.679 bonds (distance) P-C4' energy: -74.768 flat angles C4'-P-C4' energy: -89.107 flat angles P-C4'-P energy: -57.044 tors. eta vs tors. theta energy: -151.416 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1517.027495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.027495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.436913 (E_RNA) where: Base-Base interactions energy: -1069.572 where: short stacking energy: -468.138 Base-Backbone interact. energy: -1.112 local terms energy: -447.752897 where: bonds (distance) C4'-P energy: -74.176 bonds (distance) P-C4' energy: -76.093 flat angles C4'-P-C4' energy: -87.009 flat angles P-C4'-P energy: -64.465 tors. eta vs tors. theta energy: -146.010 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1494.106803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.106803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.640141 (E_RNA) where: Base-Base interactions energy: -1057.288 where: short stacking energy: -487.307 Base-Backbone interact. energy: -0.574 local terms energy: -437.778580 where: bonds (distance) C4'-P energy: -74.605 bonds (distance) P-C4' energy: -75.129 flat angles C4'-P-C4' energy: -90.593 flat angles P-C4'-P energy: -57.954 tors. eta vs tors. theta energy: -139.497 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1444.313354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.313354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.461404 (E_RNA) where: Base-Base interactions energy: -1037.595 where: short stacking energy: -437.922 Base-Backbone interact. energy: -1.361 local terms energy: -406.505246 where: bonds (distance) C4'-P energy: -71.451 bonds (distance) P-C4' energy: -73.337 flat angles C4'-P-C4' energy: -81.123 flat angles P-C4'-P energy: -55.552 tors. eta vs tors. theta energy: -125.043 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1412.255313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.255313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.409509 (E_RNA) where: Base-Base interactions energy: -997.776 where: short stacking energy: -418.726 Base-Backbone interact. energy: -0.615 local terms energy: -415.019187 where: bonds (distance) C4'-P energy: -87.772 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -81.931 flat angles P-C4'-P energy: -62.512 tors. eta vs tors. theta energy: -121.095 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1330.526776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.526776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.139653 (E_RNA) where: Base-Base interactions energy: -955.603 where: short stacking energy: -413.034 Base-Backbone interact. energy: 1.981 local terms energy: -377.517840 where: bonds (distance) C4'-P energy: -69.687 bonds (distance) P-C4' energy: -64.202 flat angles C4'-P-C4' energy: -80.208 flat angles P-C4'-P energy: -42.718 tors. eta vs tors. theta energy: -120.703 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1267.393388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.393388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.251516 (E_RNA) where: Base-Base interactions energy: -904.657 where: short stacking energy: -377.228 Base-Backbone interact. energy: -1.245 local terms energy: -363.349670 where: bonds (distance) C4'-P energy: -62.230 bonds (distance) P-C4' energy: -58.025 flat angles C4'-P-C4' energy: -83.501 flat angles P-C4'-P energy: -54.993 tors. eta vs tors. theta energy: -104.602 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1201.155370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.155370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.770786 (E_RNA) where: Base-Base interactions energy: -874.149 where: short stacking energy: -380.586 Base-Backbone interact. energy: -1.363 local terms energy: -327.259428 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -60.802 flat angles C4'-P-C4' energy: -71.574 flat angles P-C4'-P energy: -46.091 tors. eta vs tors. theta energy: -104.364 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1103.868771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.868771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.592564 (E_RNA) where: Base-Base interactions energy: -796.878 where: short stacking energy: -348.648 Base-Backbone interact. energy: 0.453 local terms energy: -308.168191 where: bonds (distance) C4'-P energy: -63.273 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -66.823 flat angles P-C4'-P energy: -40.318 tors. eta vs tors. theta energy: -90.329 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1597.598267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.598267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.155001 (E_RNA) where: Base-Base interactions energy: -1124.185 where: short stacking energy: -489.138 Base-Backbone interact. energy: -0.946 local terms energy: -475.023890 where: bonds (distance) C4'-P energy: -90.290 bonds (distance) P-C4' energy: -75.577 flat angles C4'-P-C4' energy: -96.291 flat angles P-C4'-P energy: -66.966 tors. eta vs tors. theta energy: -145.900 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1565.851452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.851452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.009199 (E_RNA) where: Base-Base interactions energy: -1114.498 where: short stacking energy: -472.091 Base-Backbone interact. energy: -2.238 local terms energy: -451.273108 where: bonds (distance) C4'-P energy: -77.311 bonds (distance) P-C4' energy: -77.547 flat angles C4'-P-C4' energy: -90.389 flat angles P-C4'-P energy: -60.879 tors. eta vs tors. theta energy: -145.147 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1534.927480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.927480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.684467 (E_RNA) where: Base-Base interactions energy: -1070.273 where: short stacking energy: -470.790 Base-Backbone interact. energy: -1.781 local terms energy: -464.630004 where: bonds (distance) C4'-P energy: -82.870 bonds (distance) P-C4' energy: -78.586 flat angles C4'-P-C4' energy: -92.792 flat angles P-C4'-P energy: -68.655 tors. eta vs tors. theta energy: -141.726 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1508.260391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.260391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.512246 (E_RNA) where: Base-Base interactions energy: -1067.137 where: short stacking energy: -463.946 Base-Backbone interact. energy: -1.252 local terms energy: -441.123276 where: bonds (distance) C4'-P energy: -76.823 bonds (distance) P-C4' energy: -76.341 flat angles C4'-P-C4' energy: -92.716 flat angles P-C4'-P energy: -56.593 tors. eta vs tors. theta energy: -138.651 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1430.192192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.192192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.573828 (E_RNA) where: Base-Base interactions energy: -1023.847 where: short stacking energy: -448.303 Base-Backbone interact. energy: -1.949 local terms energy: -405.778113 where: bonds (distance) C4'-P energy: -59.052 bonds (distance) P-C4' energy: -75.386 flat angles C4'-P-C4' energy: -93.614 flat angles P-C4'-P energy: -52.419 tors. eta vs tors. theta energy: -125.308 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1437.605766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.605766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.759214 (E_RNA) where: Base-Base interactions energy: -1011.616 where: short stacking energy: -463.935 Base-Backbone interact. energy: -0.820 local terms energy: -426.323655 where: bonds (distance) C4'-P energy: -78.155 bonds (distance) P-C4' energy: -71.024 flat angles C4'-P-C4' energy: -85.898 flat angles P-C4'-P energy: -53.329 tors. eta vs tors. theta energy: -137.918 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1349.441814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.441814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.982124 (E_RNA) where: Base-Base interactions energy: -956.743 where: short stacking energy: -396.445 Base-Backbone interact. energy: -0.885 local terms energy: -393.354506 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -77.597 flat angles C4'-P-C4' energy: -83.980 flat angles P-C4'-P energy: -64.192 tors. eta vs tors. theta energy: -121.218 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1253.153524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.153524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.627333 (E_RNA) where: Base-Base interactions energy: -874.932 where: short stacking energy: -355.669 Base-Backbone interact. energy: -1.124 local terms energy: -378.571357 where: bonds (distance) C4'-P energy: -74.070 bonds (distance) P-C4' energy: -76.298 flat angles C4'-P-C4' energy: -71.142 flat angles P-C4'-P energy: -51.095 tors. eta vs tors. theta energy: -105.966 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1200.188613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.188613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.096072 (E_RNA) where: Base-Base interactions energy: -851.264 where: short stacking energy: -359.233 Base-Backbone interact. energy: -1.294 local terms energy: -348.538117 where: bonds (distance) C4'-P energy: -58.623 bonds (distance) P-C4' energy: -67.237 flat angles C4'-P-C4' energy: -80.758 flat angles P-C4'-P energy: -55.930 tors. eta vs tors. theta energy: -85.989 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1066.825969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.825969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.269479 (E_RNA) where: Base-Base interactions energy: -738.891 where: short stacking energy: -320.490 Base-Backbone interact. energy: -1.464 local terms energy: -327.913992 where: bonds (distance) C4'-P energy: -68.956 bonds (distance) P-C4' energy: -70.869 flat angles C4'-P-C4' energy: -70.622 flat angles P-C4'-P energy: -43.753 tors. eta vs tors. theta energy: -73.714 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1610.047861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.047861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.581384 (E_RNA) where: Base-Base interactions energy: -1130.584 where: short stacking energy: -496.686 Base-Backbone interact. energy: -1.062 local terms energy: -479.935562 where: bonds (distance) C4'-P energy: -83.661 bonds (distance) P-C4' energy: -87.930 flat angles C4'-P-C4' energy: -94.067 flat angles P-C4'-P energy: -62.041 tors. eta vs tors. theta energy: -152.237 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1569.344404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.344404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.178297 (E_RNA) where: Base-Base interactions energy: -1120.220 where: short stacking energy: -494.407 Base-Backbone interact. energy: -0.010 local terms energy: -451.948282 where: bonds (distance) C4'-P energy: -74.998 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -95.336 flat angles P-C4'-P energy: -64.289 tors. eta vs tors. theta energy: -146.673 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1542.414758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.414758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.867868 (E_RNA) where: Base-Base interactions energy: -1088.005 where: short stacking energy: -474.647 Base-Backbone interact. energy: -0.829 local terms energy: -454.034300 where: bonds (distance) C4'-P energy: -73.860 bonds (distance) P-C4' energy: -78.632 flat angles C4'-P-C4' energy: -88.412 flat angles P-C4'-P energy: -63.189 tors. eta vs tors. theta energy: -149.942 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1515.329587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.329587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.990322 (E_RNA) where: Base-Base interactions energy: -1070.034 where: short stacking energy: -473.538 Base-Backbone interact. energy: -0.388 local terms energy: -446.568510 where: bonds (distance) C4'-P energy: -73.290 bonds (distance) P-C4' energy: -79.294 flat angles C4'-P-C4' energy: -84.875 flat angles P-C4'-P energy: -65.337 tors. eta vs tors. theta energy: -143.772 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1438.421034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.421034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.501570 (E_RNA) where: Base-Base interactions energy: -1012.066 where: short stacking energy: -444.299 Base-Backbone interact. energy: 0.286 local terms energy: -427.721023 where: bonds (distance) C4'-P energy: -70.936 bonds (distance) P-C4' energy: -79.026 flat angles C4'-P-C4' energy: -91.008 flat angles P-C4'-P energy: -59.983 tors. eta vs tors. theta energy: -126.768 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1428.513145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.513145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.287306 (E_RNA) where: Base-Base interactions energy: -1010.276 where: short stacking energy: -454.949 Base-Backbone interact. energy: -1.389 local terms energy: -417.622247 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -79.697 flat angles C4'-P-C4' energy: -87.004 flat angles P-C4'-P energy: -52.286 tors. eta vs tors. theta energy: -136.238 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1371.508757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.508757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.999044 (E_RNA) where: Base-Base interactions energy: -976.111 where: short stacking energy: -413.530 Base-Backbone interact. energy: -1.728 local terms energy: -396.160456 where: bonds (distance) C4'-P energy: -74.721 bonds (distance) P-C4' energy: -74.185 flat angles C4'-P-C4' energy: -82.140 flat angles P-C4'-P energy: -45.536 tors. eta vs tors. theta energy: -119.578 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1339.463971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.463971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.365317 (E_RNA) where: Base-Base interactions energy: -952.309 where: short stacking energy: -408.367 Base-Backbone interact. energy: -1.425 local terms energy: -387.630516 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -68.054 flat angles C4'-P-C4' energy: -80.633 flat angles P-C4'-P energy: -60.067 tors. eta vs tors. theta energy: -125.081 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1205.027073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.027073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.279521 (E_RNA) where: Base-Base interactions energy: -869.857 where: short stacking energy: -359.957 Base-Backbone interact. energy: 1.051 local terms energy: -337.473201 where: bonds (distance) C4'-P energy: -66.734 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -72.303 flat angles P-C4'-P energy: -39.171 tors. eta vs tors. theta energy: -104.555 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1077.490275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.490275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.699351 (E_RNA) where: Base-Base interactions energy: -742.458 where: short stacking energy: -319.600 Base-Backbone interact. energy: -0.413 local terms energy: -334.827572 where: bonds (distance) C4'-P energy: -59.925 bonds (distance) P-C4' energy: -80.399 flat angles C4'-P-C4' energy: -66.722 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -87.774 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1620.680356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.680356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.577683 (E_RNA) where: Base-Base interactions energy: -1153.678 where: short stacking energy: -504.481 Base-Backbone interact. energy: -0.850 local terms energy: -468.049128 where: bonds (distance) C4'-P energy: -81.549 bonds (distance) P-C4' energy: -72.748 flat angles C4'-P-C4' energy: -92.937 flat angles P-C4'-P energy: -73.186 tors. eta vs tors. theta energy: -147.629 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1552.546592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.546592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.032241 (E_RNA) where: Base-Base interactions energy: -1082.607 where: short stacking energy: -475.635 Base-Backbone interact. energy: -1.201 local terms energy: -470.224536 where: bonds (distance) C4'-P energy: -80.034 bonds (distance) P-C4' energy: -81.620 flat angles C4'-P-C4' energy: -92.391 flat angles P-C4'-P energy: -70.297 tors. eta vs tors. theta energy: -145.882 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1562.328728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.328728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.101447 (E_RNA) where: Base-Base interactions energy: -1099.105 where: short stacking energy: -494.679 Base-Backbone interact. energy: -0.995 local terms energy: -463.001890 where: bonds (distance) C4'-P energy: -72.688 bonds (distance) P-C4' energy: -81.071 flat angles C4'-P-C4' energy: -100.196 flat angles P-C4'-P energy: -60.358 tors. eta vs tors. theta energy: -148.690 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1528.309551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.309551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.814408 (E_RNA) where: Base-Base interactions energy: -1095.283 where: short stacking energy: -491.903 Base-Backbone interact. energy: -0.144 local terms energy: -433.387181 where: bonds (distance) C4'-P energy: -64.529 bonds (distance) P-C4' energy: -71.548 flat angles C4'-P-C4' energy: -90.151 flat angles P-C4'-P energy: -57.981 tors. eta vs tors. theta energy: -149.178 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1446.848675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.848675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.364706 (E_RNA) where: Base-Base interactions energy: -1011.603 where: short stacking energy: -437.995 Base-Backbone interact. energy: 0.863 local terms energy: -437.625030 where: bonds (distance) C4'-P energy: -71.608 bonds (distance) P-C4' energy: -70.691 flat angles C4'-P-C4' energy: -100.318 flat angles P-C4'-P energy: -64.026 tors. eta vs tors. theta energy: -130.982 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1386.799655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.799655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.096597 (E_RNA) where: Base-Base interactions energy: -989.175 where: short stacking energy: -428.959 Base-Backbone interact. energy: -1.916 local terms energy: -396.005571 where: bonds (distance) C4'-P energy: -64.026 bonds (distance) P-C4' energy: -68.525 flat angles C4'-P-C4' energy: -85.267 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -122.755 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1361.961116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.961116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.890561 (E_RNA) where: Base-Base interactions energy: -964.758 where: short stacking energy: -419.436 Base-Backbone interact. energy: -0.983 local terms energy: -398.149550 where: bonds (distance) C4'-P energy: -72.784 bonds (distance) P-C4' energy: -68.499 flat angles C4'-P-C4' energy: -76.417 flat angles P-C4'-P energy: -55.076 tors. eta vs tors. theta energy: -125.373 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1295.683073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.683073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.192614 (E_RNA) where: Base-Base interactions energy: -924.587 where: short stacking energy: -396.812 Base-Backbone interact. energy: -1.249 local terms energy: -371.357262 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -72.676 flat angles C4'-P-C4' energy: -77.101 flat angles P-C4'-P energy: -53.259 tors. eta vs tors. theta energy: -113.396 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1216.773693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.773693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.634396 (E_RNA) where: Base-Base interactions energy: -852.865 where: short stacking energy: -364.272 Base-Backbone interact. energy: -1.856 local terms energy: -363.913527 where: bonds (distance) C4'-P energy: -63.199 bonds (distance) P-C4' energy: -76.609 flat angles C4'-P-C4' energy: -74.390 flat angles P-C4'-P energy: -55.741 tors. eta vs tors. theta energy: -93.975 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1059.167212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.167212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.654078 (E_RNA) where: Base-Base interactions energy: -750.652 where: short stacking energy: -318.285 Base-Backbone interact. energy: -2.543 local terms energy: -311.459375 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -61.845 flat angles C4'-P-C4' energy: -77.039 flat angles P-C4'-P energy: -52.006 tors. eta vs tors. theta energy: -69.515 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1585.745660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.745660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.812195 (E_RNA) where: Base-Base interactions energy: -1114.150 where: short stacking energy: -498.751 Base-Backbone interact. energy: -0.430 local terms energy: -473.232627 where: bonds (distance) C4'-P energy: -83.672 bonds (distance) P-C4' energy: -75.358 flat angles C4'-P-C4' energy: -98.812 flat angles P-C4'-P energy: -67.851 tors. eta vs tors. theta energy: -147.541 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1568.689966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.689966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.336629 (E_RNA) where: Base-Base interactions energy: -1106.074 where: short stacking energy: -497.596 Base-Backbone interact. energy: -0.722 local terms energy: -463.540682 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -83.124 flat angles C4'-P-C4' energy: -96.437 flat angles P-C4'-P energy: -63.401 tors. eta vs tors. theta energy: -151.834 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1539.263129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.263129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.048344 (E_RNA) where: Base-Base interactions energy: -1087.639 where: short stacking energy: -463.475 Base-Backbone interact. energy: -1.593 local terms energy: -450.816678 where: bonds (distance) C4'-P energy: -75.517 bonds (distance) P-C4' energy: -84.795 flat angles C4'-P-C4' energy: -94.568 flat angles P-C4'-P energy: -57.803 tors. eta vs tors. theta energy: -138.135 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1498.991762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.991762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.008083 (E_RNA) where: Base-Base interactions energy: -1063.248 where: short stacking energy: -464.900 Base-Backbone interact. energy: -1.389 local terms energy: -436.370775 where: bonds (distance) C4'-P energy: -69.646 bonds (distance) P-C4' energy: -74.382 flat angles C4'-P-C4' energy: -88.494 flat angles P-C4'-P energy: -64.786 tors. eta vs tors. theta energy: -139.064 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1423.288199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.288199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.768988 (E_RNA) where: Base-Base interactions energy: -1008.869 where: short stacking energy: -436.822 Base-Backbone interact. energy: -1.556 local terms energy: -413.344250 where: bonds (distance) C4'-P energy: -67.566 bonds (distance) P-C4' energy: -62.798 flat angles C4'-P-C4' energy: -89.294 flat angles P-C4'-P energy: -66.020 tors. eta vs tors. theta energy: -127.666 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1370.510861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.510861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.117107 (E_RNA) where: Base-Base interactions energy: -976.485 where: short stacking energy: -403.888 Base-Backbone interact. energy: -0.615 local terms energy: -394.017404 where: bonds (distance) C4'-P energy: -58.274 bonds (distance) P-C4' energy: -75.713 flat angles C4'-P-C4' energy: -82.231 flat angles P-C4'-P energy: -59.297 tors. eta vs tors. theta energy: -118.502 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1342.705159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.705159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.365386 (E_RNA) where: Base-Base interactions energy: -974.479 where: short stacking energy: -423.941 Base-Backbone interact. energy: 3.010 local terms energy: -372.895830 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -63.096 flat angles C4'-P-C4' energy: -79.686 flat angles P-C4'-P energy: -58.369 tors. eta vs tors. theta energy: -122.576 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1326.017765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.017765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.541354 (E_RNA) where: Base-Base interactions energy: -945.085 where: short stacking energy: -409.955 Base-Backbone interact. energy: 0.806 local terms energy: -383.263283 where: bonds (distance) C4'-P energy: -61.447 bonds (distance) P-C4' energy: -80.428 flat angles C4'-P-C4' energy: -81.107 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -115.502 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1202.161408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.161408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.650969 (E_RNA) where: Base-Base interactions energy: -866.769 where: short stacking energy: -361.325 Base-Backbone interact. energy: -1.093 local terms energy: -335.788284 where: bonds (distance) C4'-P energy: -67.834 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -67.868 flat angles P-C4'-P energy: -60.012 tors. eta vs tors. theta energy: -98.275 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1119.149453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.149453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.434739 (E_RNA) where: Base-Base interactions energy: -797.288 where: short stacking energy: -333.877 Base-Backbone interact. energy: -2.389 local terms energy: -321.757627 where: bonds (distance) C4'-P energy: -70.246 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -78.873 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -80.751 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1604.082939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.082939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.354372 (E_RNA) where: Base-Base interactions energy: -1144.517 where: short stacking energy: -508.650 Base-Backbone interact. energy: -0.732 local terms energy: -460.105239 where: bonds (distance) C4'-P energy: -81.621 bonds (distance) P-C4' energy: -75.179 flat angles C4'-P-C4' energy: -96.240 flat angles P-C4'-P energy: -57.640 tors. eta vs tors. theta energy: -149.425 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1573.383980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.383980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.055417 (E_RNA) where: Base-Base interactions energy: -1117.000 where: short stacking energy: -493.193 Base-Backbone interact. energy: -3.283 local terms energy: -453.772203 where: bonds (distance) C4'-P energy: -76.559 bonds (distance) P-C4' energy: -80.099 flat angles C4'-P-C4' energy: -90.591 flat angles P-C4'-P energy: -59.016 tors. eta vs tors. theta energy: -147.507 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1520.523224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.523224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.123981 (E_RNA) where: Base-Base interactions energy: -1078.863 where: short stacking energy: -461.277 Base-Backbone interact. energy: -1.311 local terms energy: -440.950420 where: bonds (distance) C4'-P energy: -67.747 bonds (distance) P-C4' energy: -79.537 flat angles C4'-P-C4' energy: -87.518 flat angles P-C4'-P energy: -61.923 tors. eta vs tors. theta energy: -144.225 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1468.808073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.808073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.344929 (E_RNA) where: Base-Base interactions energy: -1042.765 where: short stacking energy: -468.743 Base-Backbone interact. energy: -1.161 local terms energy: -427.418969 where: bonds (distance) C4'-P energy: -73.814 bonds (distance) P-C4' energy: -69.220 flat angles C4'-P-C4' energy: -92.764 flat angles P-C4'-P energy: -55.274 tors. eta vs tors. theta energy: -136.347 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1434.310669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.310669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.277338 (E_RNA) where: Base-Base interactions energy: -1015.450 where: short stacking energy: -444.299 Base-Backbone interact. energy: -0.249 local terms energy: -419.578493 where: bonds (distance) C4'-P energy: -63.213 bonds (distance) P-C4' energy: -82.919 flat angles C4'-P-C4' energy: -88.514 flat angles P-C4'-P energy: -56.667 tors. eta vs tors. theta energy: -128.265 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1379.616186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.616186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.195863 (E_RNA) where: Base-Base interactions energy: -991.625 where: short stacking energy: -436.211 Base-Backbone interact. energy: -0.252 local terms energy: -388.318868 where: bonds (distance) C4'-P energy: -54.590 bonds (distance) P-C4' energy: -67.659 flat angles C4'-P-C4' energy: -87.608 flat angles P-C4'-P energy: -53.701 tors. eta vs tors. theta energy: -124.762 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1357.616353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.616353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.030153 (E_RNA) where: Base-Base interactions energy: -968.201 where: short stacking energy: -428.379 Base-Backbone interact. energy: 0.631 local terms energy: -391.459856 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -74.312 flat angles C4'-P-C4' energy: -94.141 flat angles P-C4'-P energy: -47.341 tors. eta vs tors. theta energy: -118.279 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1299.575593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.575593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.908485 (E_RNA) where: Base-Base interactions energy: -944.897 where: short stacking energy: -398.778 Base-Backbone interact. energy: 2.607 local terms energy: -359.617585 where: bonds (distance) C4'-P energy: -58.881 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -77.228 flat angles P-C4'-P energy: -60.237 tors. eta vs tors. theta energy: -106.762 Dist. restrs. and SS energy: 2.333 (S_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: 270 Temperature: 1.300000 Total energy: -1176.114693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.114693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.261610 (E_RNA) where: Base-Base interactions energy: -846.623 where: short stacking energy: -349.240 Base-Backbone interact. energy: -2.294 local terms energy: -328.344477 where: bonds (distance) C4'-P energy: -64.278 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -74.005 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -97.915 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1041.444925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.444925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.324382 (E_RNA) where: Base-Base interactions energy: -728.652 where: short stacking energy: -291.546 Base-Backbone interact. energy: -0.053 local terms energy: -313.619865 where: bonds (distance) C4'-P energy: -59.021 bonds (distance) P-C4' energy: -66.111 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -53.098 tors. eta vs tors. theta energy: -71.964 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1598.238824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.238824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.526497 (E_RNA) where: Base-Base interactions energy: -1143.531 where: short stacking energy: -490.123 Base-Backbone interact. energy: -1.444 local terms energy: -454.552391 where: bonds (distance) C4'-P energy: -74.802 bonds (distance) P-C4' energy: -75.156 flat angles C4'-P-C4' energy: -91.202 flat angles P-C4'-P energy: -62.177 tors. eta vs tors. theta energy: -151.216 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1583.204155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.204155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.814500 (E_RNA) where: Base-Base interactions energy: -1119.235 where: short stacking energy: -494.109 Base-Backbone interact. energy: -1.103 local terms energy: -464.476533 where: bonds (distance) C4'-P energy: -77.711 bonds (distance) P-C4' energy: -84.001 flat angles C4'-P-C4' energy: -94.454 flat angles P-C4'-P energy: -61.439 tors. eta vs tors. theta energy: -146.871 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1520.065896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.065896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.108765 (E_RNA) where: Base-Base interactions energy: -1093.595 where: short stacking energy: -467.390 Base-Backbone interact. energy: -1.976 local terms energy: -425.537874 where: bonds (distance) C4'-P energy: -66.045 bonds (distance) P-C4' energy: -79.280 flat angles C4'-P-C4' energy: -82.341 flat angles P-C4'-P energy: -58.326 tors. eta vs tors. theta energy: -139.545 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1473.782410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.782410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.342049 (E_RNA) where: Base-Base interactions energy: -1052.337 where: short stacking energy: -463.315 Base-Backbone interact. energy: 2.953 local terms energy: -424.958204 where: bonds (distance) C4'-P energy: -64.580 bonds (distance) P-C4' energy: -75.921 flat angles C4'-P-C4' energy: -91.438 flat angles P-C4'-P energy: -53.012 tors. eta vs tors. theta energy: -140.007 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1431.914993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.914993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.551980 (E_RNA) where: Base-Base interactions energy: -1010.208 where: short stacking energy: -433.835 Base-Backbone interact. energy: -2.716 local terms energy: -421.627413 where: bonds (distance) C4'-P energy: -66.012 bonds (distance) P-C4' energy: -76.271 flat angles C4'-P-C4' energy: -90.019 flat angles P-C4'-P energy: -57.606 tors. eta vs tors. theta energy: -131.718 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1386.560530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.560530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.074410 (E_RNA) where: Base-Base interactions energy: -990.815 where: short stacking energy: -414.842 Base-Backbone interact. energy: 5.579 local terms energy: -402.838263 where: bonds (distance) C4'-P energy: -77.758 bonds (distance) P-C4' energy: -68.859 flat angles C4'-P-C4' energy: -82.286 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -133.400 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1337.279709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.279709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.896714 (E_RNA) where: Base-Base interactions energy: -935.047 where: short stacking energy: -392.766 Base-Backbone interact. energy: -1.266 local terms energy: -401.584189 where: bonds (distance) C4'-P energy: -74.968 bonds (distance) P-C4' energy: -65.985 flat angles C4'-P-C4' energy: -88.219 flat angles P-C4'-P energy: -56.318 tors. eta vs tors. theta energy: -116.094 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1256.444455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.444455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.493883 (E_RNA) where: Base-Base interactions energy: -909.683 where: short stacking energy: -395.368 Base-Backbone interact. energy: -0.857 local terms energy: -347.953475 where: bonds (distance) C4'-P energy: -74.085 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -80.968 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -104.372 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1183.435393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.435393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.853300 (E_RNA) where: Base-Base interactions energy: -841.064 where: short stacking energy: -351.222 Base-Backbone interact. energy: -0.052 local terms energy: -343.737633 where: bonds (distance) C4'-P energy: -64.411 bonds (distance) P-C4' energy: -62.399 flat angles C4'-P-C4' energy: -78.677 flat angles P-C4'-P energy: -45.631 tors. eta vs tors. theta energy: -92.618 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1100.078917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.078917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.141442 (E_RNA) where: Base-Base interactions energy: -762.440 where: short stacking energy: -316.325 Base-Backbone interact. energy: -0.542 local terms energy: -338.159621 where: bonds (distance) C4'-P energy: -59.256 bonds (distance) P-C4' energy: -71.000 flat angles C4'-P-C4' energy: -81.803 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -76.404 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1595.118557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.118557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.349211 (E_RNA) where: Base-Base interactions energy: -1118.740 where: short stacking energy: -494.334 Base-Backbone interact. energy: -0.829 local terms energy: -476.779629 where: bonds (distance) C4'-P energy: -74.665 bonds (distance) P-C4' energy: -92.750 flat angles C4'-P-C4' energy: -97.341 flat angles P-C4'-P energy: -64.600 tors. eta vs tors. theta energy: -147.424 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1584.883124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.883124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.431820 (E_RNA) where: Base-Base interactions energy: -1112.008 where: short stacking energy: -494.141 Base-Backbone interact. energy: -0.565 local terms energy: -472.858908 where: bonds (distance) C4'-P energy: -90.394 bonds (distance) P-C4' energy: -80.342 flat angles C4'-P-C4' energy: -95.802 flat angles P-C4'-P energy: -62.085 tors. eta vs tors. theta energy: -144.235 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1538.127632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.127632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.987896 (E_RNA) where: Base-Base interactions energy: -1092.064 where: short stacking energy: -482.114 Base-Backbone interact. energy: -2.340 local terms energy: -444.584070 where: bonds (distance) C4'-P energy: -80.137 bonds (distance) P-C4' energy: -67.586 flat angles C4'-P-C4' energy: -88.117 flat angles P-C4'-P energy: -60.816 tors. eta vs tors. theta energy: -147.929 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1452.578859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.578859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.416506 (E_RNA) where: Base-Base interactions energy: -1043.565 where: short stacking energy: -459.649 Base-Backbone interact. energy: 0.005 local terms energy: -409.856063 where: bonds (distance) C4'-P energy: -64.888 bonds (distance) P-C4' energy: -69.004 flat angles C4'-P-C4' energy: -87.847 flat angles P-C4'-P energy: -51.299 tors. eta vs tors. theta energy: -136.818 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1408.866241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.866241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.419382 (E_RNA) where: Base-Base interactions energy: -968.777 where: short stacking energy: -418.612 Base-Backbone interact. energy: -3.983 local terms energy: -438.659358 where: bonds (distance) C4'-P energy: -79.324 bonds (distance) P-C4' energy: -77.321 flat angles C4'-P-C4' energy: -82.779 flat angles P-C4'-P energy: -70.016 tors. eta vs tors. theta energy: -129.220 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1412.557790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.557790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.010499 (E_RNA) where: Base-Base interactions energy: -998.034 where: short stacking energy: -424.822 Base-Backbone interact. energy: -2.100 local terms energy: -413.876985 where: bonds (distance) C4'-P energy: -72.364 bonds (distance) P-C4' energy: -78.728 flat angles C4'-P-C4' energy: -86.712 flat angles P-C4'-P energy: -54.201 tors. eta vs tors. theta energy: -121.872 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1298.669673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.669673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.177308 (E_RNA) where: Base-Base interactions energy: -905.646 where: short stacking energy: -400.946 Base-Backbone interact. energy: 0.266 local terms energy: -395.796965 where: bonds (distance) C4'-P energy: -77.130 bonds (distance) P-C4' energy: -67.849 flat angles C4'-P-C4' energy: -83.462 flat angles P-C4'-P energy: -52.820 tors. eta vs tors. theta energy: -114.536 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1335.128225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.128225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.412032 (E_RNA) where: Base-Base interactions energy: -971.419 where: short stacking energy: -397.743 Base-Backbone interact. energy: -1.715 local terms energy: -363.278137 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -75.451 flat angles P-C4'-P energy: -55.422 tors. eta vs tors. theta energy: -116.438 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1214.650461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.650461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.469498 (E_RNA) where: Base-Base interactions energy: -858.088 where: short stacking energy: -354.499 Base-Backbone interact. energy: 1.782 local terms energy: -360.162694 where: bonds (distance) C4'-P energy: -75.858 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -84.291 flat angles P-C4'-P energy: -53.585 tors. eta vs tors. theta energy: -94.316 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1086.279519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.279519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.974171 (E_RNA) where: Base-Base interactions energy: -761.277 where: short stacking energy: -331.673 Base-Backbone interact. energy: 4.604 local terms energy: -330.300590 where: bonds (distance) C4'-P energy: -59.002 bonds (distance) P-C4' energy: -66.707 flat angles C4'-P-C4' energy: -76.433 flat angles P-C4'-P energy: -49.200 tors. eta vs tors. theta energy: -78.958 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1592.785980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.785980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.809286 (E_RNA) where: Base-Base interactions energy: -1131.858 where: short stacking energy: -496.999 Base-Backbone interact. energy: -2.330 local terms energy: -459.621173 where: bonds (distance) C4'-P energy: -81.293 bonds (distance) P-C4' energy: -74.969 flat angles C4'-P-C4' energy: -94.973 flat angles P-C4'-P energy: -69.587 tors. eta vs tors. theta energy: -138.800 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1593.794997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.794997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.139839 (E_RNA) where: Base-Base interactions energy: -1137.728 where: short stacking energy: -485.661 Base-Backbone interact. energy: -0.098 local terms energy: -457.313344 where: bonds (distance) C4'-P energy: -77.619 bonds (distance) P-C4' energy: -73.664 flat angles C4'-P-C4' energy: -87.130 flat angles P-C4'-P energy: -67.630 tors. eta vs tors. theta energy: -151.271 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1535.058722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.058722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.478383 (E_RNA) where: Base-Base interactions energy: -1086.375 where: short stacking energy: -473.480 Base-Backbone interact. energy: -0.793 local terms energy: -449.310387 where: bonds (distance) C4'-P energy: -80.148 bonds (distance) P-C4' energy: -76.129 flat angles C4'-P-C4' energy: -96.832 flat angles P-C4'-P energy: -57.702 tors. eta vs tors. theta energy: -138.499 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1482.831899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.831899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.233555 (E_RNA) where: Base-Base interactions energy: -1067.212 where: short stacking energy: -457.259 Base-Backbone interact. energy: 2.903 local terms energy: -419.924558 where: bonds (distance) C4'-P energy: -72.783 bonds (distance) P-C4' energy: -67.605 flat angles C4'-P-C4' energy: -79.502 flat angles P-C4'-P energy: -60.360 tors. eta vs tors. theta energy: -139.674 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1429.345162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.345162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.547722 (E_RNA) where: Base-Base interactions energy: -1000.230 where: short stacking energy: -424.728 Base-Backbone interact. energy: -0.355 local terms energy: -430.962385 where: bonds (distance) C4'-P energy: -82.954 bonds (distance) P-C4' energy: -64.283 flat angles C4'-P-C4' energy: -94.013 flat angles P-C4'-P energy: -60.171 tors. eta vs tors. theta energy: -129.541 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1391.866387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.866387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.130585 (E_RNA) where: Base-Base interactions energy: -959.415 where: short stacking energy: -400.569 Base-Backbone interact. energy: -1.412 local terms energy: -434.303282 where: bonds (distance) C4'-P energy: -81.936 bonds (distance) P-C4' energy: -75.956 flat angles C4'-P-C4' energy: -97.303 flat angles P-C4'-P energy: -54.905 tors. eta vs tors. theta energy: -124.203 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1329.009698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.009698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.981549 (E_RNA) where: Base-Base interactions energy: -930.545 where: short stacking energy: -416.795 Base-Backbone interact. energy: -2.573 local terms energy: -396.863264 where: bonds (distance) C4'-P energy: -75.234 bonds (distance) P-C4' energy: -62.377 flat angles C4'-P-C4' energy: -85.300 flat angles P-C4'-P energy: -59.443 tors. eta vs tors. theta energy: -114.509 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1315.195683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.195683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.592723 (E_RNA) where: Base-Base interactions energy: -949.421 where: short stacking energy: -400.569 Base-Backbone interact. energy: -1.077 local terms energy: -366.094574 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -60.882 flat angles C4'-P-C4' energy: -82.830 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -131.022 Dist. restrs. and SS energy: 1.397 (S_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: 273 Temperature: 1.300000 Total energy: -1223.173505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.173505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.792087 (E_RNA) where: Base-Base interactions energy: -870.447 where: short stacking energy: -360.994 Base-Backbone interact. energy: -1.544 local terms energy: -351.800689 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -65.692 flat angles C4'-P-C4' energy: -80.200 flat angles P-C4'-P energy: -50.226 tors. eta vs tors. theta energy: -108.740 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1091.039701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.039701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.277032 (E_RNA) where: Base-Base interactions energy: -777.531 where: short stacking energy: -322.462 Base-Backbone interact. energy: 2.374 local terms energy: -316.120195 where: bonds (distance) C4'-P energy: -55.219 bonds (distance) P-C4' energy: -61.687 flat angles C4'-P-C4' energy: -74.414 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -83.237 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1613.803497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.803497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.144548 (E_RNA) where: Base-Base interactions energy: -1120.979 where: short stacking energy: -497.280 Base-Backbone interact. energy: -0.780 local terms energy: -493.385566 where: bonds (distance) C4'-P energy: -85.303 bonds (distance) P-C4' energy: -86.091 flat angles C4'-P-C4' energy: -101.271 flat angles P-C4'-P energy: -70.508 tors. eta vs tors. theta energy: -150.212 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1558.366392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.366392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.913304 (E_RNA) where: Base-Base interactions energy: -1100.886 where: short stacking energy: -470.662 Base-Backbone interact. energy: -1.417 local terms energy: -457.610548 where: bonds (distance) C4'-P energy: -76.742 bonds (distance) P-C4' energy: -82.612 flat angles C4'-P-C4' energy: -90.380 flat angles P-C4'-P energy: -64.730 tors. eta vs tors. theta energy: -143.146 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1536.187148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.187148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.592970 (E_RNA) where: Base-Base interactions energy: -1086.694 where: short stacking energy: -464.899 Base-Backbone interact. energy: -0.213 local terms energy: -449.685747 where: bonds (distance) C4'-P energy: -74.501 bonds (distance) P-C4' energy: -70.304 flat angles C4'-P-C4' energy: -92.433 flat angles P-C4'-P energy: -68.361 tors. eta vs tors. theta energy: -144.087 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1514.219413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.219413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.119301 (E_RNA) where: Base-Base interactions energy: -1075.225 where: short stacking energy: -472.849 Base-Backbone interact. energy: -1.127 local terms energy: -438.767589 where: bonds (distance) C4'-P energy: -76.436 bonds (distance) P-C4' energy: -78.363 flat angles C4'-P-C4' energy: -89.692 flat angles P-C4'-P energy: -57.337 tors. eta vs tors. theta energy: -136.940 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1458.461424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.461424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.908389 (E_RNA) where: Base-Base interactions energy: -1044.864 where: short stacking energy: -443.640 Base-Backbone interact. energy: 0.883 local terms energy: -416.927001 where: bonds (distance) C4'-P energy: -74.427 bonds (distance) P-C4' energy: -77.377 flat angles C4'-P-C4' energy: -89.324 flat angles P-C4'-P energy: -52.385 tors. eta vs tors. theta energy: -123.413 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1384.725439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.725439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.223226 (E_RNA) where: Base-Base interactions energy: -999.538 where: short stacking energy: -436.645 Base-Backbone interact. energy: 0.425 local terms energy: -388.110564 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -79.943 flat angles C4'-P-C4' energy: -74.422 flat angles P-C4'-P energy: -63.491 tors. eta vs tors. theta energy: -125.266 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1322.224524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.224524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.737134 (E_RNA) where: Base-Base interactions energy: -946.109 where: short stacking energy: -397.590 Base-Backbone interact. energy: -0.974 local terms energy: -375.653570 where: bonds (distance) C4'-P energy: -66.308 bonds (distance) P-C4' energy: -72.279 flat angles C4'-P-C4' energy: -80.012 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -116.086 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1252.886390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.886390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.173160 (E_RNA) where: Base-Base interactions energy: -890.484 where: short stacking energy: -379.362 Base-Backbone interact. energy: -0.835 local terms energy: -362.854236 where: bonds (distance) C4'-P energy: -60.123 bonds (distance) P-C4' energy: -79.027 flat angles C4'-P-C4' energy: -70.044 flat angles P-C4'-P energy: -43.536 tors. eta vs tors. theta energy: -110.124 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1258.704958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.704958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.977553 (E_RNA) where: Base-Base interactions energy: -915.239 where: short stacking energy: -380.724 Base-Backbone interact. energy: -3.307 local terms energy: -340.431683 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -68.598 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -109.373 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1088.802519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.802519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.187563 (E_RNA) where: Base-Base interactions energy: -760.551 where: short stacking energy: -308.381 Base-Backbone interact. energy: -1.511 local terms energy: -328.126041 where: bonds (distance) C4'-P energy: -63.595 bonds (distance) P-C4' energy: -73.658 flat angles C4'-P-C4' energy: -71.355 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -77.472 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1616.156203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.156203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.467545 (E_RNA) where: Base-Base interactions energy: -1134.990 where: short stacking energy: -500.281 Base-Backbone interact. energy: -1.031 local terms energy: -481.446188 where: bonds (distance) C4'-P energy: -85.842 bonds (distance) P-C4' energy: -76.593 flat angles C4'-P-C4' energy: -95.161 flat angles P-C4'-P energy: -74.391 tors. eta vs tors. theta energy: -149.460 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1585.440826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.440826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.684471 (E_RNA) where: Base-Base interactions energy: -1114.798 where: short stacking energy: -484.657 Base-Backbone interact. energy: -1.665 local terms energy: -472.220763 where: bonds (distance) C4'-P energy: -77.575 bonds (distance) P-C4' energy: -81.561 flat angles C4'-P-C4' energy: -92.875 flat angles P-C4'-P energy: -73.669 tors. eta vs tors. theta energy: -146.541 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1523.784135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.784135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.714947 (E_RNA) where: Base-Base interactions energy: -1071.256 where: short stacking energy: -466.951 Base-Backbone interact. energy: -1.091 local terms energy: -452.368368 where: bonds (distance) C4'-P energy: -81.733 bonds (distance) P-C4' energy: -85.249 flat angles C4'-P-C4' energy: -91.391 flat angles P-C4'-P energy: -55.387 tors. eta vs tors. theta energy: -138.608 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1495.593463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.593463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.507472 (E_RNA) where: Base-Base interactions energy: -1063.431 where: short stacking energy: -448.875 Base-Backbone interact. energy: -0.076 local terms energy: -433.000445 where: bonds (distance) C4'-P energy: -64.519 bonds (distance) P-C4' energy: -83.490 flat angles C4'-P-C4' energy: -87.688 flat angles P-C4'-P energy: -59.809 tors. eta vs tors. theta energy: -137.494 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1429.741868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.741868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.969205 (E_RNA) where: Base-Base interactions energy: -1013.894 where: short stacking energy: -435.070 Base-Backbone interact. energy: 1.227 local terms energy: -419.301710 where: bonds (distance) C4'-P energy: -76.348 bonds (distance) P-C4' energy: -67.521 flat angles C4'-P-C4' energy: -92.847 flat angles P-C4'-P energy: -53.016 tors. eta vs tors. theta energy: -129.570 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1379.795749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.795749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.941219 (E_RNA) where: Base-Base interactions energy: -971.850 where: short stacking energy: -429.988 Base-Backbone interact. energy: -1.425 local terms energy: -408.666053 where: bonds (distance) C4'-P energy: -67.694 bonds (distance) P-C4' energy: -64.812 flat angles C4'-P-C4' energy: -87.634 flat angles P-C4'-P energy: -60.658 tors. eta vs tors. theta energy: -127.868 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1296.286361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.286361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.226801 (E_RNA) where: Base-Base interactions energy: -909.470 where: short stacking energy: -397.048 Base-Backbone interact. energy: -0.503 local terms energy: -387.254257 where: bonds (distance) C4'-P energy: -67.106 bonds (distance) P-C4' energy: -74.151 flat angles C4'-P-C4' energy: -82.259 flat angles P-C4'-P energy: -54.816 tors. eta vs tors. theta energy: -108.922 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1285.043530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.043530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.197770 (E_RNA) where: Base-Base interactions energy: -911.829 where: short stacking energy: -384.510 Base-Backbone interact. energy: -0.573 local terms energy: -373.795507 where: bonds (distance) C4'-P energy: -59.617 bonds (distance) P-C4' energy: -71.170 flat angles C4'-P-C4' energy: -76.875 flat angles P-C4'-P energy: -53.938 tors. eta vs tors. theta energy: -112.195 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1229.156945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.156945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.048920 (E_RNA) where: Base-Base interactions energy: -869.686 where: short stacking energy: -381.515 Base-Backbone interact. energy: -0.536 local terms energy: -360.827381 where: bonds (distance) C4'-P energy: -63.643 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -82.000 flat angles P-C4'-P energy: -49.905 tors. eta vs tors. theta energy: -109.256 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1081.222755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.222755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.984929 (E_RNA) where: Base-Base interactions energy: -772.902 where: short stacking energy: -339.226 Base-Backbone interact. energy: -2.549 local terms energy: -306.534557 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -69.885 flat angles P-C4'-P energy: -42.551 tors. eta vs tors. theta energy: -87.862 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1608.182827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.182827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.005307 (E_RNA) where: Base-Base interactions energy: -1126.882 where: short stacking energy: -492.582 Base-Backbone interact. energy: -0.800 local terms energy: -482.322719 where: bonds (distance) C4'-P energy: -82.159 bonds (distance) P-C4' energy: -82.539 flat angles C4'-P-C4' energy: -100.395 flat angles P-C4'-P energy: -68.665 tors. eta vs tors. theta energy: -148.565 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1546.159932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.159932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.306496 (E_RNA) where: Base-Base interactions energy: -1095.220 where: short stacking energy: -472.476 Base-Backbone interact. energy: -1.487 local terms energy: -451.599560 where: bonds (distance) C4'-P energy: -66.869 bonds (distance) P-C4' energy: -75.062 flat angles C4'-P-C4' energy: -91.715 flat angles P-C4'-P energy: -67.854 tors. eta vs tors. theta energy: -150.099 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1523.904884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.904884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.022205 (E_RNA) where: Base-Base interactions energy: -1081.860 where: short stacking energy: -459.177 Base-Backbone interact. energy: -0.371 local terms energy: -442.790732 where: bonds (distance) C4'-P energy: -73.167 bonds (distance) P-C4' energy: -75.171 flat angles C4'-P-C4' energy: -89.615 flat angles P-C4'-P energy: -59.876 tors. eta vs tors. theta energy: -144.962 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1511.364011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.364011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.352935 (E_RNA) where: Base-Base interactions energy: -1069.127 where: short stacking energy: -467.337 Base-Backbone interact. energy: -1.292 local terms energy: -441.933195 where: bonds (distance) C4'-P energy: -73.044 bonds (distance) P-C4' energy: -75.515 flat angles C4'-P-C4' energy: -90.200 flat angles P-C4'-P energy: -61.366 tors. eta vs tors. theta energy: -141.808 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1431.789291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.789291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.397439 (E_RNA) where: Base-Base interactions energy: -1025.743 where: short stacking energy: -433.588 Base-Backbone interact. energy: -0.387 local terms energy: -407.267209 where: bonds (distance) C4'-P energy: -76.613 bonds (distance) P-C4' energy: -63.464 flat angles C4'-P-C4' energy: -85.591 flat angles P-C4'-P energy: -52.162 tors. eta vs tors. theta energy: -129.437 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1388.662232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.662232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.284119 (E_RNA) where: Base-Base interactions energy: -984.224 where: short stacking energy: -415.642 Base-Backbone interact. energy: -2.314 local terms energy: -403.745720 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -72.093 flat angles C4'-P-C4' energy: -90.117 flat angles P-C4'-P energy: -52.896 tors. eta vs tors. theta energy: -128.417 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1310.094974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.094974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.360454 (E_RNA) where: Base-Base interactions energy: -936.664 where: short stacking energy: -401.012 Base-Backbone interact. energy: -0.197 local terms energy: -375.499908 where: bonds (distance) C4'-P energy: -73.459 bonds (distance) P-C4' energy: -59.955 flat angles C4'-P-C4' energy: -74.571 flat angles P-C4'-P energy: -59.139 tors. eta vs tors. theta energy: -108.375 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1236.050180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.050180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.441128 (E_RNA) where: Base-Base interactions energy: -858.929 where: short stacking energy: -366.898 Base-Backbone interact. energy: -1.510 local terms energy: -377.002141 where: bonds (distance) C4'-P energy: -88.550 bonds (distance) P-C4' energy: -66.098 flat angles C4'-P-C4' energy: -80.687 flat angles P-C4'-P energy: -46.489 tors. eta vs tors. theta energy: -95.178 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1130.703957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.703957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.642015 (E_RNA) where: Base-Base interactions energy: -805.072 where: short stacking energy: -344.152 Base-Backbone interact. energy: 1.704 local terms energy: -328.273521 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -67.523 flat angles C4'-P-C4' energy: -81.727 flat angles P-C4'-P energy: -47.936 tors. eta vs tors. theta energy: -87.151 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1235.395573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.395573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.844992 (E_RNA) where: Base-Base interactions energy: -869.322 where: short stacking energy: -380.687 Base-Backbone interact. energy: -0.889 local terms energy: -366.634318 where: bonds (distance) C4'-P energy: -69.371 bonds (distance) P-C4' energy: -63.411 flat angles C4'-P-C4' energy: -70.860 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -114.834 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. 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: -1598.958414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.958414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.084386 (E_RNA) where: Base-Base interactions energy: -1137.426 where: short stacking energy: -489.516 Base-Backbone interact. energy: -0.488 local terms energy: -463.169892 where: bonds (distance) C4'-P energy: -77.468 bonds (distance) P-C4' energy: -77.041 flat angles C4'-P-C4' energy: -98.796 flat angles P-C4'-P energy: -61.746 tors. eta vs tors. theta energy: -148.119 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1561.532962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.532962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.760956 (E_RNA) where: Base-Base interactions energy: -1121.683 where: short stacking energy: -490.078 Base-Backbone interact. energy: -1.313 local terms energy: -439.765312 where: bonds (distance) C4'-P energy: -65.997 bonds (distance) P-C4' energy: -70.363 flat angles C4'-P-C4' energy: -84.170 flat angles P-C4'-P energy: -71.912 tors. eta vs tors. theta energy: -147.322 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1520.514572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.514572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.015884 (E_RNA) where: Base-Base interactions energy: -1062.515 where: short stacking energy: -460.989 Base-Backbone interact. energy: 1.788 local terms energy: -460.289169 where: bonds (distance) C4'-P energy: -81.021 bonds (distance) P-C4' energy: -77.174 flat angles C4'-P-C4' energy: -99.119 flat angles P-C4'-P energy: -62.672 tors. eta vs tors. theta energy: -140.302 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1502.805850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.805850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.003728 (E_RNA) where: Base-Base interactions energy: -1080.125 where: short stacking energy: -473.569 Base-Backbone interact. energy: -0.310 local terms energy: -423.569037 where: bonds (distance) C4'-P energy: -72.392 bonds (distance) P-C4' energy: -72.128 flat angles C4'-P-C4' energy: -81.826 flat angles P-C4'-P energy: -59.660 tors. eta vs tors. theta energy: -137.563 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1455.778870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.778870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.133472 (E_RNA) where: Base-Base interactions energy: -1042.158 where: short stacking energy: -464.682 Base-Backbone interact. energy: -0.360 local terms energy: -414.615410 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -72.479 flat angles C4'-P-C4' energy: -92.107 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: -136.616 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1396.409306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.409306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.854646 (E_RNA) where: Base-Base interactions energy: -995.975 where: short stacking energy: -433.340 Base-Backbone interact. energy: -0.261 local terms energy: -401.617919 where: bonds (distance) C4'-P energy: -57.179 bonds (distance) P-C4' energy: -76.795 flat angles C4'-P-C4' energy: -89.733 flat angles P-C4'-P energy: -50.867 tors. eta vs tors. theta energy: -127.044 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1370.039397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.039397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.126672 (E_RNA) where: Base-Base interactions energy: -978.826 where: short stacking energy: -429.436 Base-Backbone interact. energy: -2.494 local terms energy: -389.806504 where: bonds (distance) C4'-P energy: -71.818 bonds (distance) P-C4' energy: -66.900 flat angles C4'-P-C4' energy: -77.719 flat angles P-C4'-P energy: -54.354 tors. eta vs tors. theta energy: -119.015 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1258.383249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.383249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.093517 (E_RNA) where: Base-Base interactions energy: -893.001 where: short stacking energy: -374.581 Base-Backbone interact. energy: -0.284 local terms energy: -366.808820 where: bonds (distance) C4'-P energy: -77.025 bonds (distance) P-C4' energy: -64.197 flat angles C4'-P-C4' energy: -73.449 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -99.511 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1117.412648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.412648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.857286 (E_RNA) where: Base-Base interactions energy: -771.286 where: short stacking energy: -318.242 Base-Backbone interact. energy: 2.238 local terms energy: -348.809386 where: bonds (distance) C4'-P energy: -66.870 bonds (distance) P-C4' energy: -68.786 flat angles C4'-P-C4' energy: -77.838 flat angles P-C4'-P energy: -47.282 tors. eta vs tors. theta energy: -88.033 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1253.398315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.398315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.064394 (E_RNA) where: Base-Base interactions energy: -882.632 where: short stacking energy: -377.117 Base-Backbone interact. energy: -1.590 local terms energy: -370.842902 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -67.335 flat angles C4'-P-C4' energy: -86.674 flat angles P-C4'-P energy: -56.385 tors. eta vs tors. theta energy: -108.219 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1618.123287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.123287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.393891 (E_RNA) where: Base-Base interactions energy: -1142.146 where: short stacking energy: -515.462 Base-Backbone interact. energy: -0.811 local terms energy: -477.437002 where: bonds (distance) C4'-P energy: -87.514 bonds (distance) P-C4' energy: -76.485 flat angles C4'-P-C4' energy: -93.116 flat angles P-C4'-P energy: -68.569 tors. eta vs tors. theta energy: -151.754 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1584.052182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.052182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.227135 (E_RNA) where: Base-Base interactions energy: -1104.319 where: short stacking energy: -477.203 Base-Backbone interact. energy: -0.501 local terms energy: -481.407907 where: bonds (distance) C4'-P energy: -79.859 bonds (distance) P-C4' energy: -87.070 flat angles C4'-P-C4' energy: -94.578 flat angles P-C4'-P energy: -68.518 tors. eta vs tors. theta energy: -151.383 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1541.102002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.102002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.841472 (E_RNA) where: Base-Base interactions energy: -1085.224 where: short stacking energy: -460.871 Base-Backbone interact. energy: -2.475 local terms energy: -454.142343 where: bonds (distance) C4'-P energy: -74.979 bonds (distance) P-C4' energy: -79.525 flat angles C4'-P-C4' energy: -91.179 flat angles P-C4'-P energy: -66.847 tors. eta vs tors. theta energy: -141.613 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1461.944671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.944671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.709588 (E_RNA) where: Base-Base interactions energy: -1037.405 where: short stacking energy: -448.118 Base-Backbone interact. energy: -1.257 local terms energy: -424.047415 where: bonds (distance) C4'-P energy: -75.340 bonds (distance) P-C4' energy: -65.931 flat angles C4'-P-C4' energy: -87.757 flat angles P-C4'-P energy: -61.128 tors. eta vs tors. theta energy: -133.890 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1456.684883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.684883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.186191 (E_RNA) where: Base-Base interactions energy: -1040.040 where: short stacking energy: -451.095 Base-Backbone interact. energy: -0.632 local terms energy: -417.514284 where: bonds (distance) C4'-P energy: -71.564 bonds (distance) P-C4' energy: -76.209 flat angles C4'-P-C4' energy: -79.962 flat angles P-C4'-P energy: -59.667 tors. eta vs tors. theta energy: -130.111 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1359.597499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.597499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.520518 (E_RNA) where: Base-Base interactions energy: -974.031 where: short stacking energy: -392.082 Base-Backbone interact. energy: -0.125 local terms energy: -387.364166 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -77.317 flat angles C4'-P-C4' energy: -79.297 flat angles P-C4'-P energy: -61.719 tors. eta vs tors. theta energy: -112.567 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1327.088789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.088789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.496255 (E_RNA) where: Base-Base interactions energy: -952.942 where: short stacking energy: -403.757 Base-Backbone interact. energy: -0.297 local terms energy: -376.257742 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -88.755 flat angles P-C4'-P energy: -55.282 tors. eta vs tors. theta energy: -122.878 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1283.465668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.465668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.800232 (E_RNA) where: Base-Base interactions energy: -904.195 where: short stacking energy: -381.268 Base-Backbone interact. energy: -0.500 local terms energy: -380.105442 where: bonds (distance) C4'-P energy: -69.942 bonds (distance) P-C4' energy: -72.903 flat angles C4'-P-C4' energy: -78.012 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -113.446 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1256.688989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.688989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.156653 (E_RNA) where: Base-Base interactions energy: -890.749 where: short stacking energy: -371.423 Base-Backbone interact. energy: 0.044 local terms energy: -367.450823 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -66.473 flat angles C4'-P-C4' energy: -80.196 flat angles P-C4'-P energy: -57.398 tors. eta vs tors. theta energy: -105.430 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1118.540253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.540253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.642810 (E_RNA) where: Base-Base interactions energy: -773.572 where: short stacking energy: -327.269 Base-Backbone interact. energy: -0.032 local terms energy: -346.037935 where: bonds (distance) C4'-P energy: -70.015 bonds (distance) P-C4' energy: -68.322 flat angles C4'-P-C4' energy: -73.111 flat angles P-C4'-P energy: -50.807 tors. eta vs tors. theta energy: -83.784 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1614.925907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.925907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.236977 (E_RNA) where: Base-Base interactions energy: -1145.383 where: short stacking energy: -500.915 Base-Backbone interact. energy: -0.582 local terms energy: -471.272344 where: bonds (distance) C4'-P energy: -75.897 bonds (distance) P-C4' energy: -83.757 flat angles C4'-P-C4' energy: -95.339 flat angles P-C4'-P energy: -65.417 tors. eta vs tors. theta energy: -150.861 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1593.151398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.151398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.888682 (E_RNA) where: Base-Base interactions energy: -1117.668 where: short stacking energy: -494.295 Base-Backbone interact. energy: -0.575 local terms energy: -476.645803 where: bonds (distance) C4'-P energy: -89.378 bonds (distance) P-C4' energy: -77.549 flat angles C4'-P-C4' energy: -91.963 flat angles P-C4'-P energy: -66.893 tors. eta vs tors. theta energy: -150.863 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1532.480670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.480670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.849954 (E_RNA) where: Base-Base interactions energy: -1091.410 where: short stacking energy: -459.915 Base-Backbone interact. energy: -0.209 local terms energy: -441.231171 where: bonds (distance) C4'-P energy: -73.563 bonds (distance) P-C4' energy: -75.383 flat angles C4'-P-C4' energy: -88.708 flat angles P-C4'-P energy: -65.755 tors. eta vs tors. theta energy: -137.822 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1530.016570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.016570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.203278 (E_RNA) where: Base-Base interactions energy: -1061.798 where: short stacking energy: -474.135 Base-Backbone interact. energy: -0.938 local terms energy: -468.467510 where: bonds (distance) C4'-P energy: -79.009 bonds (distance) P-C4' energy: -91.226 flat angles C4'-P-C4' energy: -93.063 flat angles P-C4'-P energy: -68.401 tors. eta vs tors. theta energy: -136.769 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1427.737843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.737843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.556427 (E_RNA) where: Base-Base interactions energy: -1009.484 where: short stacking energy: -423.262 Base-Backbone interact. energy: -1.356 local terms energy: -418.715775 where: bonds (distance) C4'-P energy: -66.680 bonds (distance) P-C4' energy: -76.842 flat angles C4'-P-C4' energy: -85.613 flat angles P-C4'-P energy: -58.465 tors. eta vs tors. theta energy: -131.116 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1403.453735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.453735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.836807 (E_RNA) where: Base-Base interactions energy: -983.230 where: short stacking energy: -430.379 Base-Backbone interact. energy: -0.888 local terms energy: -420.718949 where: bonds (distance) C4'-P energy: -74.366 bonds (distance) P-C4' energy: -83.406 flat angles C4'-P-C4' energy: -84.302 flat angles P-C4'-P energy: -59.931 tors. eta vs tors. theta energy: -118.715 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1351.980514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.980514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.604463 (E_RNA) where: Base-Base interactions energy: -959.360 where: short stacking energy: -416.042 Base-Backbone interact. energy: -0.004 local terms energy: -394.241168 where: bonds (distance) C4'-P energy: -68.080 bonds (distance) P-C4' energy: -69.703 flat angles C4'-P-C4' energy: -88.035 flat angles P-C4'-P energy: -47.626 tors. eta vs tors. theta energy: -120.798 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1347.040255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.040255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.327444 (E_RNA) where: Base-Base interactions energy: -970.159 where: short stacking energy: -407.864 Base-Backbone interact. energy: -1.289 local terms energy: -376.879057 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -71.248 flat angles C4'-P-C4' energy: -77.930 flat angles P-C4'-P energy: -58.145 tors. eta vs tors. theta energy: -115.464 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1237.497978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.497978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.780370 (E_RNA) where: Base-Base interactions energy: -872.237 where: short stacking energy: -362.569 Base-Backbone interact. energy: -0.008 local terms energy: -366.535531 where: bonds (distance) C4'-P energy: -63.991 bonds (distance) P-C4' energy: -64.784 flat angles C4'-P-C4' energy: -75.855 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -109.853 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1084.829669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.829669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.048634 (E_RNA) where: Base-Base interactions energy: -757.645 where: short stacking energy: -307.499 Base-Backbone interact. energy: -1.765 local terms energy: -327.639274 where: bonds (distance) C4'-P energy: -68.834 bonds (distance) P-C4' energy: -58.040 flat angles C4'-P-C4' energy: -72.521 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -88.243 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1608.489176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.489176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.533690 (E_RNA) where: Base-Base interactions energy: -1132.628 where: short stacking energy: -491.354 Base-Backbone interact. energy: -0.514 local terms energy: -476.392031 where: bonds (distance) C4'-P energy: -82.610 bonds (distance) P-C4' energy: -86.921 flat angles C4'-P-C4' energy: -97.494 flat angles P-C4'-P energy: -62.962 tors. eta vs tors. theta energy: -146.404 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1571.546598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.546598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.533482 (E_RNA) where: Base-Base interactions energy: -1114.995 where: short stacking energy: -490.373 Base-Backbone interact. energy: -0.765 local terms energy: -457.773105 where: bonds (distance) C4'-P energy: -75.444 bonds (distance) P-C4' energy: -78.873 flat angles C4'-P-C4' energy: -89.827 flat angles P-C4'-P energy: -66.460 tors. eta vs tors. theta energy: -147.170 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1547.698001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.698001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.734232 (E_RNA) where: Base-Base interactions energy: -1094.560 where: short stacking energy: -472.395 Base-Backbone interact. energy: -0.630 local terms energy: -453.544181 where: bonds (distance) C4'-P energy: -82.691 bonds (distance) P-C4' energy: -74.538 flat angles C4'-P-C4' energy: -92.692 flat angles P-C4'-P energy: -59.264 tors. eta vs tors. theta energy: -144.359 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1505.575345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.575345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.271408 (E_RNA) where: Base-Base interactions energy: -1094.162 where: short stacking energy: -467.148 Base-Backbone interact. energy: -0.874 local terms energy: -411.235939 where: bonds (distance) C4'-P energy: -70.658 bonds (distance) P-C4' energy: -67.942 flat angles C4'-P-C4' energy: -80.685 flat angles P-C4'-P energy: -52.423 tors. eta vs tors. theta energy: -139.528 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1421.797103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.797103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.307477 (E_RNA) where: Base-Base interactions energy: -994.109 where: short stacking energy: -437.429 Base-Backbone interact. energy: -1.700 local terms energy: -427.498677 where: bonds (distance) C4'-P energy: -71.724 bonds (distance) P-C4' energy: -60.053 flat angles C4'-P-C4' energy: -99.010 flat angles P-C4'-P energy: -59.267 tors. eta vs tors. theta energy: -137.444 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1405.056454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.056454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.804297 (E_RNA) where: Base-Base interactions energy: -1003.922 where: short stacking energy: -434.977 Base-Backbone interact. energy: 0.829 local terms energy: -402.710642 where: bonds (distance) C4'-P energy: -66.620 bonds (distance) P-C4' energy: -69.286 flat angles C4'-P-C4' energy: -85.739 flat angles P-C4'-P energy: -55.887 tors. eta vs tors. theta energy: -125.179 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1309.310480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.310480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.180735 (E_RNA) where: Base-Base interactions energy: -941.067 where: short stacking energy: -393.043 Base-Backbone interact. energy: -1.037 local terms energy: -370.077651 where: bonds (distance) C4'-P energy: -61.384 bonds (distance) P-C4' energy: -71.036 flat angles C4'-P-C4' energy: -74.819 flat angles P-C4'-P energy: -57.367 tors. eta vs tors. theta energy: -105.473 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1342.942261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.942261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.582072 (E_RNA) where: Base-Base interactions energy: -944.030 where: short stacking energy: -408.007 Base-Backbone interact. energy: -1.484 local terms energy: -398.067619 where: bonds (distance) C4'-P energy: -74.710 bonds (distance) P-C4' energy: -77.773 flat angles C4'-P-C4' energy: -69.198 flat angles P-C4'-P energy: -57.741 tors. eta vs tors. theta energy: -118.645 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1190.045043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.045043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.793948 (E_RNA) where: Base-Base interactions energy: -878.104 where: short stacking energy: -356.674 Base-Backbone interact. energy: 8.020 local terms energy: -320.710118 where: bonds (distance) C4'-P energy: -61.930 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -76.270 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -95.224 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1101.347012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.347012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.394281 (E_RNA) where: Base-Base interactions energy: -763.564 where: short stacking energy: -337.040 Base-Backbone interact. energy: -1.321 local terms energy: -337.509239 where: bonds (distance) C4'-P energy: -60.148 bonds (distance) P-C4' energy: -66.165 flat angles C4'-P-C4' energy: -74.366 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -94.708 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1607.799450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.799450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.863473 (E_RNA) where: Base-Base interactions energy: -1144.656 where: short stacking energy: -499.455 Base-Backbone interact. energy: -1.087 local terms energy: -463.120450 where: bonds (distance) C4'-P energy: -77.862 bonds (distance) P-C4' energy: -76.782 flat angles C4'-P-C4' energy: -91.212 flat angles P-C4'-P energy: -69.947 tors. eta vs tors. theta energy: -147.318 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1586.199354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.199354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.787126 (E_RNA) where: Base-Base interactions energy: -1124.526 where: short stacking energy: -488.397 Base-Backbone interact. energy: -1.468 local terms energy: -461.792998 where: bonds (distance) C4'-P energy: -75.994 bonds (distance) P-C4' energy: -88.645 flat angles C4'-P-C4' energy: -91.226 flat angles P-C4'-P energy: -62.627 tors. eta vs tors. theta energy: -143.302 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1535.694670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.694670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.449604 (E_RNA) where: Base-Base interactions energy: -1091.949 where: short stacking energy: -482.518 Base-Backbone interact. energy: 1.452 local terms energy: -446.952523 where: bonds (distance) C4'-P energy: -77.987 bonds (distance) P-C4' energy: -70.655 flat angles C4'-P-C4' energy: -93.379 flat angles P-C4'-P energy: -57.637 tors. eta vs tors. theta energy: -147.295 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1531.317949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.317949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.359031 (E_RNA) where: Base-Base interactions energy: -1083.236 where: short stacking energy: -467.475 Base-Backbone interact. energy: -0.600 local terms energy: -448.522815 where: bonds (distance) C4'-P energy: -78.432 bonds (distance) P-C4' energy: -80.193 flat angles C4'-P-C4' energy: -91.582 flat angles P-C4'-P energy: -62.361 tors. eta vs tors. theta energy: -135.955 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1447.092454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.092454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.164743 (E_RNA) where: Base-Base interactions energy: -1029.417 where: short stacking energy: -456.173 Base-Backbone interact. energy: -0.245 local terms energy: -419.502636 where: bonds (distance) C4'-P energy: -72.109 bonds (distance) P-C4' energy: -57.956 flat angles C4'-P-C4' energy: -94.973 flat angles P-C4'-P energy: -57.598 tors. eta vs tors. theta energy: -136.867 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1354.394940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.394940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.690884 (E_RNA) where: Base-Base interactions energy: -975.894 where: short stacking energy: -414.423 Base-Backbone interact. energy: -1.667 local terms energy: -379.129487 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -89.001 flat angles P-C4'-P energy: -56.529 tors. eta vs tors. theta energy: -115.825 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1326.418086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.418086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.320320 (E_RNA) where: Base-Base interactions energy: -941.216 where: short stacking energy: -403.445 Base-Backbone interact. energy: -0.079 local terms energy: -387.025419 where: bonds (distance) C4'-P energy: -59.998 bonds (distance) P-C4' energy: -74.122 flat angles C4'-P-C4' energy: -77.753 flat angles P-C4'-P energy: -62.005 tors. eta vs tors. theta energy: -113.148 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1292.748325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.748325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.674809 (E_RNA) where: Base-Base interactions energy: -933.528 where: short stacking energy: -387.489 Base-Backbone interact. energy: -1.726 local terms energy: -358.421131 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -67.990 flat angles C4'-P-C4' energy: -77.382 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -110.952 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1214.085070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.085070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.653384 (E_RNA) where: Base-Base interactions energy: -862.052 where: short stacking energy: -359.077 Base-Backbone interact. energy: -2.141 local terms energy: -353.459944 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -63.255 flat angles C4'-P-C4' energy: -74.409 flat angles P-C4'-P energy: -57.336 tors. eta vs tors. theta energy: -102.128 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1080.049671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.049671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.645959 (E_RNA) where: Base-Base interactions energy: -792.038 where: short stacking energy: -312.866 Base-Backbone interact. energy: -0.316 local terms energy: -288.291944 where: bonds (distance) C4'-P energy: -59.071 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -65.162 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -79.109 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1596.183784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.183784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.275881 (E_RNA) where: Base-Base interactions energy: -1122.548 where: short stacking energy: -496.332 Base-Backbone interact. energy: -0.738 local terms energy: -474.989609 where: bonds (distance) C4'-P energy: -80.274 bonds (distance) P-C4' energy: -79.468 flat angles C4'-P-C4' energy: -96.736 flat angles P-C4'-P energy: -68.807 tors. eta vs tors. theta energy: -149.704 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1581.862879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.862879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.135761 (E_RNA) where: Base-Base interactions energy: -1122.245 where: short stacking energy: -482.219 Base-Backbone interact. energy: -1.145 local terms energy: -458.746086 where: bonds (distance) C4'-P energy: -68.269 bonds (distance) P-C4' energy: -79.099 flat angles C4'-P-C4' energy: -93.061 flat angles P-C4'-P energy: -71.837 tors. eta vs tors. theta energy: -146.479 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1557.504844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.504844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.817688 (E_RNA) where: Base-Base interactions energy: -1115.037 where: short stacking energy: -479.248 Base-Backbone interact. energy: -1.870 local terms energy: -441.910725 where: bonds (distance) C4'-P energy: -71.570 bonds (distance) P-C4' energy: -86.876 flat angles C4'-P-C4' energy: -86.398 flat angles P-C4'-P energy: -56.056 tors. eta vs tors. theta energy: -141.011 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1520.417053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.417053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.861913 (E_RNA) where: Base-Base interactions energy: -1073.177 where: short stacking energy: -467.072 Base-Backbone interact. energy: -0.414 local terms energy: -448.270648 where: bonds (distance) C4'-P energy: -68.235 bonds (distance) P-C4' energy: -80.601 flat angles C4'-P-C4' energy: -91.841 flat angles P-C4'-P energy: -61.601 tors. eta vs tors. theta energy: -145.993 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1418.221442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.221442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.536362 (E_RNA) where: Base-Base interactions energy: -1007.876 where: short stacking energy: -454.204 Base-Backbone interact. energy: -1.404 local terms energy: -410.255981 where: bonds (distance) C4'-P energy: -68.247 bonds (distance) P-C4' energy: -74.430 flat angles C4'-P-C4' energy: -82.298 flat angles P-C4'-P energy: -62.271 tors. eta vs tors. theta energy: -123.010 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1370.584284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.584284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.131681 (E_RNA) where: Base-Base interactions energy: -970.096 where: short stacking energy: -406.893 Base-Backbone interact. energy: -2.028 local terms energy: -401.008152 where: bonds (distance) C4'-P energy: -73.490 bonds (distance) P-C4' energy: -69.693 flat angles C4'-P-C4' energy: -89.025 flat angles P-C4'-P energy: -50.084 tors. eta vs tors. theta energy: -118.716 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1306.552094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.552094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.991271 (E_RNA) where: Base-Base interactions energy: -940.845 where: short stacking energy: -422.228 Base-Backbone interact. energy: 3.270 local terms energy: -370.416197 where: bonds (distance) C4'-P energy: -79.974 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -85.006 flat angles P-C4'-P energy: -49.530 tors. eta vs tors. theta energy: -111.636 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1330.152385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.152385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.062538 (E_RNA) where: Base-Base interactions energy: -955.505 where: short stacking energy: -399.322 Base-Backbone interact. energy: -0.053 local terms energy: -375.504046 where: bonds (distance) C4'-P energy: -58.970 bonds (distance) P-C4' energy: -57.813 flat angles C4'-P-C4' energy: -86.132 flat angles P-C4'-P energy: -52.378 tors. eta vs tors. theta energy: -120.212 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1223.184474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.184474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.251169 (E_RNA) where: Base-Base interactions energy: -856.274 where: short stacking energy: -360.765 Base-Backbone interact. energy: 1.236 local terms energy: -370.213445 where: bonds (distance) C4'-P energy: -68.050 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -81.543 flat angles P-C4'-P energy: -54.088 tors. eta vs tors. theta energy: -107.903 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1057.925155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.925155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.200618 (E_RNA) where: Base-Base interactions energy: -750.275 where: short stacking energy: -310.606 Base-Backbone interact. energy: -1.907 local terms energy: -306.018060 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -73.477 flat angles C4'-P-C4' energy: -67.492 flat angles P-C4'-P energy: -47.000 tors. eta vs tors. theta energy: -75.316 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1591.227171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.227171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.145180 (E_RNA) where: Base-Base interactions energy: -1140.577 where: short stacking energy: -488.831 Base-Backbone interact. energy: -0.480 local terms energy: -452.087695 where: bonds (distance) C4'-P energy: -80.805 bonds (distance) P-C4' energy: -74.883 flat angles C4'-P-C4' energy: -89.389 flat angles P-C4'-P energy: -65.357 tors. eta vs tors. theta energy: -141.654 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1579.308477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.308477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.757214 (E_RNA) where: Base-Base interactions energy: -1127.523 where: short stacking energy: -495.335 Base-Backbone interact. energy: -0.834 local terms energy: -453.400420 where: bonds (distance) C4'-P energy: -67.035 bonds (distance) P-C4' energy: -87.108 flat angles C4'-P-C4' energy: -92.055 flat angles P-C4'-P energy: -64.042 tors. eta vs tors. theta energy: -143.161 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1534.239454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.239454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.463366 (E_RNA) where: Base-Base interactions energy: -1096.318 where: short stacking energy: -466.551 Base-Backbone interact. energy: -0.412 local terms energy: -437.732704 where: bonds (distance) C4'-P energy: -71.859 bonds (distance) P-C4' energy: -72.514 flat angles C4'-P-C4' energy: -89.404 flat angles P-C4'-P energy: -61.366 tors. eta vs tors. theta energy: -142.590 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1502.229912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.229912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.548062 (E_RNA) where: Base-Base interactions energy: -1074.306 where: short stacking energy: -460.760 Base-Backbone interact. energy: -0.380 local terms energy: -428.861614 where: bonds (distance) C4'-P energy: -64.943 bonds (distance) P-C4' energy: -73.484 flat angles C4'-P-C4' energy: -88.986 flat angles P-C4'-P energy: -63.415 tors. eta vs tors. theta energy: -138.033 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1423.845154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.845154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.372379 (E_RNA) where: Base-Base interactions energy: -1023.929 where: short stacking energy: -426.704 Base-Backbone interact. energy: -0.534 local terms energy: -400.908794 where: bonds (distance) C4'-P energy: -65.958 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -80.778 flat angles P-C4'-P energy: -58.712 tors. eta vs tors. theta energy: -137.670 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1395.880921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.880921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.740118 (E_RNA) where: Base-Base interactions energy: -994.730 where: short stacking energy: -444.888 Base-Backbone interact. energy: 0.040 local terms energy: -403.049461 where: bonds (distance) C4'-P energy: -73.634 bonds (distance) P-C4' energy: -60.264 flat angles C4'-P-C4' energy: -86.407 flat angles P-C4'-P energy: -60.772 tors. eta vs tors. theta energy: -121.973 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1295.682970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.682970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.048522 (E_RNA) where: Base-Base interactions energy: -906.102 where: short stacking energy: -408.765 Base-Backbone interact. energy: -0.761 local terms energy: -391.185409 where: bonds (distance) C4'-P energy: -65.215 bonds (distance) P-C4' energy: -69.749 flat angles C4'-P-C4' energy: -86.059 flat angles P-C4'-P energy: -53.274 tors. eta vs tors. theta energy: -116.889 Dist. restrs. and SS energy: 2.366 (S_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: 283 Temperature: 1.250000 Total energy: -1276.570521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.570521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.823518 (E_RNA) where: Base-Base interactions energy: -927.343 where: short stacking energy: -399.378 Base-Backbone interact. energy: -1.753 local terms energy: -349.728076 where: bonds (distance) C4'-P energy: -53.508 bonds (distance) P-C4' energy: -64.699 flat angles C4'-P-C4' energy: -73.320 flat angles P-C4'-P energy: -48.366 tors. eta vs tors. theta energy: -109.835 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1229.853941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.853941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.177055 (E_RNA) where: Base-Base interactions energy: -892.806 where: short stacking energy: -382.343 Base-Backbone interact. energy: 0.150 local terms energy: -338.520961 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -57.812 flat angles C4'-P-C4' energy: -75.781 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -107.149 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1085.528674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.528674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.866386 (E_RNA) where: Base-Base interactions energy: -752.061 where: short stacking energy: -324.419 Base-Backbone interact. energy: 2.426 local terms energy: -337.231692 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -70.000 flat angles C4'-P-C4' energy: -82.864 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -97.583 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1607.697637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.697637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.777140 (E_RNA) where: Base-Base interactions energy: -1121.422 where: short stacking energy: -498.992 Base-Backbone interact. energy: -0.301 local terms energy: -488.053213 where: bonds (distance) C4'-P energy: -83.280 bonds (distance) P-C4' energy: -82.651 flat angles C4'-P-C4' energy: -99.635 flat angles P-C4'-P energy: -73.278 tors. eta vs tors. theta energy: -149.210 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1577.222984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.222984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.573643 (E_RNA) where: Base-Base interactions energy: -1119.172 where: short stacking energy: -493.929 Base-Backbone interact. energy: -0.077 local terms energy: -459.324755 where: bonds (distance) C4'-P energy: -65.952 bonds (distance) P-C4' energy: -88.188 flat angles C4'-P-C4' energy: -91.173 flat angles P-C4'-P energy: -65.671 tors. eta vs tors. theta energy: -148.341 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1576.495034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.495034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.613891 (E_RNA) where: Base-Base interactions energy: -1107.290 where: short stacking energy: -483.259 Base-Backbone interact. energy: -0.518 local terms energy: -469.806264 where: bonds (distance) C4'-P energy: -69.055 bonds (distance) P-C4' energy: -86.804 flat angles C4'-P-C4' energy: -96.947 flat angles P-C4'-P energy: -64.949 tors. eta vs tors. theta energy: -152.051 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1498.279484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.279484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.114024 (E_RNA) where: Base-Base interactions energy: -1064.123 where: short stacking energy: -464.317 Base-Backbone interact. energy: -0.984 local terms energy: -436.006091 where: bonds (distance) C4'-P energy: -74.056 bonds (distance) P-C4' energy: -70.891 flat angles C4'-P-C4' energy: -90.754 flat angles P-C4'-P energy: -65.673 tors. eta vs tors. theta energy: -134.632 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1394.648179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.648179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.272613 (E_RNA) where: Base-Base interactions energy: -1008.537 where: short stacking energy: -418.252 Base-Backbone interact. energy: 1.149 local terms energy: -387.884243 where: bonds (distance) C4'-P energy: -59.169 bonds (distance) P-C4' energy: -68.382 flat angles C4'-P-C4' energy: -93.169 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -121.294 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1403.258711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.258711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.703005 (E_RNA) where: Base-Base interactions energy: -985.439 where: short stacking energy: -426.968 Base-Backbone interact. energy: -0.860 local terms energy: -418.404095 where: bonds (distance) C4'-P energy: -60.470 bonds (distance) P-C4' energy: -82.597 flat angles C4'-P-C4' energy: -88.310 flat angles P-C4'-P energy: -55.865 tors. eta vs tors. theta energy: -131.162 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1284.019992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.019992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.465562 (E_RNA) where: Base-Base interactions energy: -918.191 where: short stacking energy: -399.033 Base-Backbone interact. energy: -1.999 local terms energy: -365.275311 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -65.636 flat angles C4'-P-C4' energy: -78.226 flat angles P-C4'-P energy: -52.043 tors. eta vs tors. theta energy: -111.948 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1275.184194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.184194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.676950 (E_RNA) where: Base-Base interactions energy: -893.134 where: short stacking energy: -388.198 Base-Backbone interact. energy: -1.025 local terms energy: -382.517980 where: bonds (distance) C4'-P energy: -68.345 bonds (distance) P-C4' energy: -68.491 flat angles C4'-P-C4' energy: -74.828 flat angles P-C4'-P energy: -54.275 tors. eta vs tors. theta energy: -116.579 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1257.759903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.759903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.151690 (E_RNA) where: Base-Base interactions energy: -905.742 where: short stacking energy: -386.089 Base-Backbone interact. energy: -0.831 local terms energy: -353.578451 where: bonds (distance) C4'-P energy: -61.924 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -72.545 flat angles P-C4'-P energy: -47.576 tors. eta vs tors. theta energy: -105.038 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1129.710710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.710710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.714472 (E_RNA) where: Base-Base interactions energy: -800.049 where: short stacking energy: -326.266 Base-Backbone interact. energy: 3.116 local terms energy: -334.781223 where: bonds (distance) C4'-P energy: -67.468 bonds (distance) P-C4' energy: -61.999 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -46.025 tors. eta vs tors. theta energy: -98.669 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1592.826434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.826434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.316740 (E_RNA) where: Base-Base interactions energy: -1117.411 where: short stacking energy: -485.723 Base-Backbone interact. energy: -0.393 local terms energy: -476.512687 where: bonds (distance) C4'-P energy: -86.779 bonds (distance) P-C4' energy: -79.046 flat angles C4'-P-C4' energy: -98.473 flat angles P-C4'-P energy: -63.055 tors. eta vs tors. theta energy: -149.160 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1593.273210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.273210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.828551 (E_RNA) where: Base-Base interactions energy: -1131.238 where: short stacking energy: -495.325 Base-Backbone interact. energy: -0.629 local terms energy: -461.961625 where: bonds (distance) C4'-P energy: -71.346 bonds (distance) P-C4' energy: -81.748 flat angles C4'-P-C4' energy: -97.335 flat angles P-C4'-P energy: -63.066 tors. eta vs tors. theta energy: -148.467 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1559.875704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.875704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.954688 (E_RNA) where: Base-Base interactions energy: -1096.507 where: short stacking energy: -480.354 Base-Backbone interact. energy: 0.699 local terms energy: -466.147170 where: bonds (distance) C4'-P energy: -78.113 bonds (distance) P-C4' energy: -87.232 flat angles C4'-P-C4' energy: -95.286 flat angles P-C4'-P energy: -60.171 tors. eta vs tors. theta energy: -145.345 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1485.446714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.446714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.322414 (E_RNA) where: Base-Base interactions energy: -1061.064 where: short stacking energy: -451.958 Base-Backbone interact. energy: 1.000 local terms energy: -427.259236 where: bonds (distance) C4'-P energy: -68.950 bonds (distance) P-C4' energy: -66.721 flat angles C4'-P-C4' energy: -92.355 flat angles P-C4'-P energy: -62.768 tors. eta vs tors. theta energy: -136.466 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1390.320527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.320527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.912835 (E_RNA) where: Base-Base interactions energy: -999.158 where: short stacking energy: -417.866 Base-Backbone interact. energy: 0.021 local terms energy: -392.776575 where: bonds (distance) C4'-P energy: -73.278 bonds (distance) P-C4' energy: -72.117 flat angles C4'-P-C4' energy: -81.645 flat angles P-C4'-P energy: -57.339 tors. eta vs tors. theta energy: -108.398 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1387.195055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.195055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.834609 (E_RNA) where: Base-Base interactions energy: -992.785 where: short stacking energy: -434.664 Base-Backbone interact. energy: 0.871 local terms energy: -396.920227 where: bonds (distance) C4'-P energy: -65.879 bonds (distance) P-C4' energy: -76.591 flat angles C4'-P-C4' energy: -80.540 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -121.115 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1307.261176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.261176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.428876 (E_RNA) where: Base-Base interactions energy: -935.162 where: short stacking energy: -408.041 Base-Backbone interact. energy: 1.347 local terms energy: -374.612998 where: bonds (distance) C4'-P energy: -66.960 bonds (distance) P-C4' energy: -64.907 flat angles C4'-P-C4' energy: -81.497 flat angles P-C4'-P energy: -51.271 tors. eta vs tors. theta energy: -109.979 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1260.503479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.503479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.710487 (E_RNA) where: Base-Base interactions energy: -892.321 where: short stacking energy: -375.357 Base-Backbone interact. energy: -3.169 local terms energy: -367.220296 where: bonds (distance) C4'-P energy: -66.329 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -83.462 flat angles P-C4'-P energy: -52.583 tors. eta vs tors. theta energy: -106.740 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1216.090559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.090559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.864149 (E_RNA) where: Base-Base interactions energy: -835.743 where: short stacking energy: -373.902 Base-Backbone interact. energy: -1.701 local terms energy: -379.419489 where: bonds (distance) C4'-P energy: -55.094 bonds (distance) P-C4' energy: -67.287 flat angles C4'-P-C4' energy: -91.771 flat angles P-C4'-P energy: -60.904 tors. eta vs tors. theta energy: -104.364 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1138.178295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.178295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.284012 (E_RNA) where: Base-Base interactions energy: -816.973 where: short stacking energy: -327.174 Base-Backbone interact. energy: -0.170 local terms energy: -323.141302 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -79.040 flat angles C4'-P-C4' energy: -62.912 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -84.900 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1591.110762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.110762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.560744 (E_RNA) where: Base-Base interactions energy: -1123.289 where: short stacking energy: -483.777 Base-Backbone interact. energy: -3.162 local terms energy: -465.110021 where: bonds (distance) C4'-P energy: -82.194 bonds (distance) P-C4' energy: -78.967 flat angles C4'-P-C4' energy: -94.551 flat angles P-C4'-P energy: -61.931 tors. eta vs tors. theta energy: -147.466 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1576.704388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.704388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.526744 (E_RNA) where: Base-Base interactions energy: -1125.570 where: short stacking energy: -478.890 Base-Backbone interact. energy: -1.224 local terms energy: -451.732842 where: bonds (distance) C4'-P energy: -65.616 bonds (distance) P-C4' energy: -80.945 flat angles C4'-P-C4' energy: -97.063 flat angles P-C4'-P energy: -60.599 tors. eta vs tors. theta energy: -147.510 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1556.308010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.308010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.867859 (E_RNA) where: Base-Base interactions energy: -1132.574 where: short stacking energy: -503.159 Base-Backbone interact. energy: -0.658 local terms energy: -423.635468 where: bonds (distance) C4'-P energy: -70.524 bonds (distance) P-C4' energy: -64.913 flat angles C4'-P-C4' energy: -92.204 flat angles P-C4'-P energy: -53.401 tors. eta vs tors. theta energy: -142.594 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1498.160563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.160563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.812188 (E_RNA) where: Base-Base interactions energy: -1053.648 where: short stacking energy: -449.627 Base-Backbone interact. energy: -1.719 local terms energy: -443.445683 where: bonds (distance) C4'-P energy: -73.495 bonds (distance) P-C4' energy: -71.780 flat angles C4'-P-C4' energy: -95.483 flat angles P-C4'-P energy: -63.534 tors. eta vs tors. theta energy: -139.153 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1428.656434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.656434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.574378 (E_RNA) where: Base-Base interactions energy: -1008.514 where: short stacking energy: -447.014 Base-Backbone interact. energy: 0.802 local terms energy: -422.863149 where: bonds (distance) C4'-P energy: -69.388 bonds (distance) P-C4' energy: -87.824 flat angles C4'-P-C4' energy: -80.021 flat angles P-C4'-P energy: -56.878 tors. eta vs tors. theta energy: -128.752 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1348.889023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.889023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.997536 (E_RNA) where: Base-Base interactions energy: -946.041 where: short stacking energy: -400.710 Base-Backbone interact. energy: -0.566 local terms energy: -403.390827 where: bonds (distance) C4'-P energy: -64.039 bonds (distance) P-C4' energy: -70.879 flat angles C4'-P-C4' energy: -82.062 flat angles P-C4'-P energy: -61.529 tors. eta vs tors. theta energy: -124.882 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1306.113192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.113192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.954574 (E_RNA) where: Base-Base interactions energy: -917.253 where: short stacking energy: -409.768 Base-Backbone interact. energy: 0.888 local terms energy: -391.588921 where: bonds (distance) C4'-P energy: -69.502 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -80.605 flat angles P-C4'-P energy: -63.866 tors. eta vs tors. theta energy: -114.300 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1264.102781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.102781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.120350 (E_RNA) where: Base-Base interactions energy: -902.719 where: short stacking energy: -376.634 Base-Backbone interact. energy: 0.434 local terms energy: -363.835146 where: bonds (distance) C4'-P energy: -72.573 bonds (distance) P-C4' energy: -66.753 flat angles C4'-P-C4' energy: -82.327 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -96.862 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1151.688111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.688111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.003802 (E_RNA) where: Base-Base interactions energy: -815.224 where: short stacking energy: -332.792 Base-Backbone interact. energy: -1.221 local terms energy: -336.558284 where: bonds (distance) C4'-P energy: -68.630 bonds (distance) P-C4' energy: -71.107 flat angles C4'-P-C4' energy: -63.265 flat angles P-C4'-P energy: -51.228 tors. eta vs tors. theta energy: -82.328 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1171.872839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.872839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.153036 (E_RNA) where: Base-Base interactions energy: -845.882 where: short stacking energy: -343.252 Base-Backbone interact. energy: -0.771 local terms energy: -326.499968 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -68.318 flat angles C4'-P-C4' energy: -69.324 flat angles P-C4'-P energy: -47.563 tors. eta vs tors. theta energy: -93.368 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1598.000291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.000291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.854235 (E_RNA) where: Base-Base interactions energy: -1134.072 where: short stacking energy: -502.617 Base-Backbone interact. energy: -0.952 local terms energy: -463.830455 where: bonds (distance) C4'-P energy: -79.925 bonds (distance) P-C4' energy: -76.708 flat angles C4'-P-C4' energy: -94.849 flat angles P-C4'-P energy: -63.083 tors. eta vs tors. theta energy: -149.265 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1567.319516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.319516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.116610 (E_RNA) where: Base-Base interactions energy: -1110.056 where: short stacking energy: -473.027 Base-Backbone interact. energy: -1.441 local terms energy: -456.619431 where: bonds (distance) C4'-P energy: -72.657 bonds (distance) P-C4' energy: -86.982 flat angles C4'-P-C4' energy: -93.153 flat angles P-C4'-P energy: -62.528 tors. eta vs tors. theta energy: -141.298 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1556.265676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.265676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.397705 (E_RNA) where: Base-Base interactions energy: -1102.561 where: short stacking energy: -482.815 Base-Backbone interact. energy: -1.624 local terms energy: -453.212853 where: bonds (distance) C4'-P energy: -74.922 bonds (distance) P-C4' energy: -81.509 flat angles C4'-P-C4' energy: -87.387 flat angles P-C4'-P energy: -61.778 tors. eta vs tors. theta energy: -147.617 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1481.508637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.508637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.044652 (E_RNA) where: Base-Base interactions energy: -1057.272 where: short stacking energy: -459.011 Base-Backbone interact. energy: -1.676 local terms energy: -423.095988 where: bonds (distance) C4'-P energy: -67.138 bonds (distance) P-C4' energy: -70.799 flat angles C4'-P-C4' energy: -89.937 flat angles P-C4'-P energy: -58.203 tors. eta vs tors. theta energy: -137.019 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1419.849959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.849959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.274294 (E_RNA) where: Base-Base interactions energy: -1005.081 where: short stacking energy: -443.642 Base-Backbone interact. energy: -0.393 local terms energy: -416.800692 where: bonds (distance) C4'-P energy: -78.982 bonds (distance) P-C4' energy: -67.261 flat angles C4'-P-C4' energy: -90.264 flat angles P-C4'-P energy: -54.388 tors. eta vs tors. theta energy: -125.906 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1368.187487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.187487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.804222 (E_RNA) where: Base-Base interactions energy: -967.318 where: short stacking energy: -423.939 Base-Backbone interact. energy: -1.343 local terms energy: -400.142947 where: bonds (distance) C4'-P energy: -65.419 bonds (distance) P-C4' energy: -78.305 flat angles C4'-P-C4' energy: -81.413 flat angles P-C4'-P energy: -52.943 tors. eta vs tors. theta energy: -122.063 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1298.721473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.721473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.166452 (E_RNA) where: Base-Base interactions energy: -935.236 where: short stacking energy: -389.358 Base-Backbone interact. energy: -0.840 local terms energy: -364.089967 where: bonds (distance) C4'-P energy: -57.795 bonds (distance) P-C4' energy: -66.388 flat angles C4'-P-C4' energy: -88.067 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -105.773 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1254.631590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.631590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.387590 (E_RNA) where: Base-Base interactions energy: -885.232 where: short stacking energy: -356.841 Base-Backbone interact. energy: -1.200 local terms energy: -370.955894 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -73.724 flat angles C4'-P-C4' energy: -86.817 flat angles P-C4'-P energy: -54.765 tors. eta vs tors. theta energy: -102.664 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1178.891711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.891711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.202662 (E_RNA) where: Base-Base interactions energy: -835.521 where: short stacking energy: -342.208 Base-Backbone interact. energy: 0.971 local terms energy: -345.652790 where: bonds (distance) C4'-P energy: -65.702 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -69.292 flat angles P-C4'-P energy: -47.370 tors. eta vs tors. theta energy: -100.535 Dist. restrs. and SS energy: 1.311 (S_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: 287 Temperature: 1.350000 Total energy: -1144.175615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.175615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.728012 (E_RNA) where: Base-Base interactions energy: -804.607 where: short stacking energy: -333.092 Base-Backbone interact. energy: -0.473 local terms energy: -341.647672 where: bonds (distance) C4'-P energy: -64.113 bonds (distance) P-C4' energy: -65.065 flat angles C4'-P-C4' energy: -77.944 flat angles P-C4'-P energy: -44.722 tors. eta vs tors. theta energy: -89.803 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1637.303306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.303306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.205211 (E_RNA) where: Base-Base interactions energy: -1144.414 where: short stacking energy: -500.133 Base-Backbone interact. energy: -1.448 local terms energy: -492.343316 where: bonds (distance) C4'-P energy: -88.259 bonds (distance) P-C4' energy: -81.601 flat angles C4'-P-C4' energy: -100.985 flat angles P-C4'-P energy: -69.947 tors. eta vs tors. theta energy: -151.552 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1553.537828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.537828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.743524 (E_RNA) where: Base-Base interactions energy: -1097.226 where: short stacking energy: -488.930 Base-Backbone interact. energy: -1.521 local terms energy: -455.997086 where: bonds (distance) C4'-P energy: -85.280 bonds (distance) P-C4' energy: -73.901 flat angles C4'-P-C4' energy: -93.501 flat angles P-C4'-P energy: -58.801 tors. eta vs tors. theta energy: -144.514 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1562.641700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.641700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.333071 (E_RNA) where: Base-Base interactions energy: -1132.175 where: short stacking energy: -493.590 Base-Backbone interact. energy: -1.102 local terms energy: -430.056183 where: bonds (distance) C4'-P energy: -66.728 bonds (distance) P-C4' energy: -70.770 flat angles C4'-P-C4' energy: -88.300 flat angles P-C4'-P energy: -57.128 tors. eta vs tors. theta energy: -147.129 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1492.114977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.114977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.520792 (E_RNA) where: Base-Base interactions energy: -1038.490 where: short stacking energy: -461.152 Base-Backbone interact. energy: 1.590 local terms energy: -456.621035 where: bonds (distance) C4'-P energy: -83.370 bonds (distance) P-C4' energy: -83.135 flat angles C4'-P-C4' energy: -94.500 flat angles P-C4'-P energy: -50.436 tors. eta vs tors. theta energy: -145.181 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1432.084244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.084244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.320531 (E_RNA) where: Base-Base interactions energy: -1015.971 where: short stacking energy: -444.605 Base-Backbone interact. energy: 1.302 local terms energy: -418.651821 where: bonds (distance) C4'-P energy: -74.257 bonds (distance) P-C4' energy: -76.720 flat angles C4'-P-C4' energy: -86.912 flat angles P-C4'-P energy: -50.707 tors. eta vs tors. theta energy: -130.056 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1412.642652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.642652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.864431 (E_RNA) where: Base-Base interactions energy: -1004.818 where: short stacking energy: -426.181 Base-Backbone interact. energy: -1.636 local terms energy: -408.411175 where: bonds (distance) C4'-P energy: -69.139 bonds (distance) P-C4' energy: -75.225 flat angles C4'-P-C4' energy: -79.017 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -139.745 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1258.655679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.655679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.985128 (E_RNA) where: Base-Base interactions energy: -895.814 where: short stacking energy: -379.208 Base-Backbone interact. energy: -0.804 local terms energy: -364.367214 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -75.196 flat angles C4'-P-C4' energy: -87.673 flat angles P-C4'-P energy: -54.896 tors. eta vs tors. theta energy: -98.785 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1284.633773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.633773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.065519 (E_RNA) where: Base-Base interactions energy: -906.065 where: short stacking energy: -388.679 Base-Backbone interact. energy: -1.094 local terms energy: -379.906594 where: bonds (distance) C4'-P energy: -59.287 bonds (distance) P-C4' energy: -70.919 flat angles C4'-P-C4' energy: -76.903 flat angles P-C4'-P energy: -53.058 tors. eta vs tors. theta energy: -119.739 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1145.514961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.514961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.359559 (E_RNA) where: Base-Base interactions energy: -832.189 where: short stacking energy: -355.095 Base-Backbone interact. energy: -0.985 local terms energy: -313.186159 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -68.440 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -99.348 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1175.324961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.324961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.301814 (E_RNA) where: Base-Base interactions energy: -816.985 where: short stacking energy: -338.348 Base-Backbone interact. energy: -3.007 local terms energy: -356.310051 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -69.768 flat angles C4'-P-C4' energy: -79.536 flat angles P-C4'-P energy: -55.504 tors. eta vs tors. theta energy: -93.347 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1615.743907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.743907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.165821 (E_RNA) where: Base-Base interactions energy: -1139.384 where: short stacking energy: -497.837 Base-Backbone interact. energy: -0.384 local terms energy: -476.398142 where: bonds (distance) C4'-P energy: -81.795 bonds (distance) P-C4' energy: -84.439 flat angles C4'-P-C4' energy: -96.219 flat angles P-C4'-P energy: -64.387 tors. eta vs tors. theta energy: -149.558 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1578.565453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.565453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.890758 (E_RNA) where: Base-Base interactions energy: -1113.190 where: short stacking energy: -475.978 Base-Backbone interact. energy: -0.621 local terms energy: -466.080164 where: bonds (distance) C4'-P energy: -71.211 bonds (distance) P-C4' energy: -86.002 flat angles C4'-P-C4' energy: -95.779 flat angles P-C4'-P energy: -68.377 tors. eta vs tors. theta energy: -144.710 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1558.216139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.216139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.681298 (E_RNA) where: Base-Base interactions energy: -1085.162 where: short stacking energy: -478.372 Base-Backbone interact. energy: -1.807 local terms energy: -472.711985 where: bonds (distance) C4'-P energy: -87.868 bonds (distance) P-C4' energy: -71.567 flat angles C4'-P-C4' energy: -98.079 flat angles P-C4'-P energy: -65.790 tors. eta vs tors. theta energy: -149.409 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1483.459102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.459102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.266516 (E_RNA) where: Base-Base interactions energy: -1055.552 where: short stacking energy: -458.384 Base-Backbone interact. energy: -0.349 local terms energy: -429.365416 where: bonds (distance) C4'-P energy: -69.056 bonds (distance) P-C4' energy: -76.313 flat angles C4'-P-C4' energy: -90.477 flat angles P-C4'-P energy: -57.449 tors. eta vs tors. theta energy: -136.070 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1439.184648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.184648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.350822 (E_RNA) where: Base-Base interactions energy: -1024.672 where: short stacking energy: -438.005 Base-Backbone interact. energy: -1.078 local terms energy: -415.600864 where: bonds (distance) C4'-P energy: -75.308 bonds (distance) P-C4' energy: -66.761 flat angles C4'-P-C4' energy: -86.507 flat angles P-C4'-P energy: -56.677 tors. eta vs tors. theta energy: -130.348 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1440.281601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.281601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.677277 (E_RNA) where: Base-Base interactions energy: -1005.651 where: short stacking energy: -448.099 Base-Backbone interact. energy: -1.396 local terms energy: -435.630018 where: bonds (distance) C4'-P energy: -70.483 bonds (distance) P-C4' energy: -63.531 flat angles C4'-P-C4' energy: -88.253 flat angles P-C4'-P energy: -72.240 tors. eta vs tors. theta energy: -141.123 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1283.217271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.217271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.153915 (E_RNA) where: Base-Base interactions energy: -906.539 where: short stacking energy: -395.134 Base-Backbone interact. energy: -1.045 local terms energy: -377.570205 where: bonds (distance) C4'-P energy: -71.428 bonds (distance) P-C4' energy: -64.950 flat angles C4'-P-C4' energy: -73.592 flat angles P-C4'-P energy: -46.507 tors. eta vs tors. theta energy: -121.093 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1309.814221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.814221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.668630 (E_RNA) where: Base-Base interactions energy: -943.972 where: short stacking energy: -386.896 Base-Backbone interact. energy: 6.809 local terms energy: -374.506161 where: bonds (distance) C4'-P energy: -63.955 bonds (distance) P-C4' energy: -70.170 flat angles C4'-P-C4' energy: -77.768 flat angles P-C4'-P energy: -47.565 tors. eta vs tors. theta energy: -115.048 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1146.974127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.974127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.703643 (E_RNA) where: Base-Base interactions energy: -810.574 where: short stacking energy: -352.766 Base-Backbone interact. energy: -2.709 local terms energy: -334.420132 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -64.399 flat angles C4'-P-C4' energy: -63.938 flat angles P-C4'-P energy: -51.761 tors. eta vs tors. theta energy: -103.792 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1129.661326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.661326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.077393 (E_RNA) where: Base-Base interactions energy: -802.140 where: short stacking energy: -343.036 Base-Backbone interact. energy: -0.591 local terms energy: -328.346591 where: bonds (distance) C4'-P energy: -68.951 bonds (distance) P-C4' energy: -66.661 flat angles C4'-P-C4' energy: -68.047 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -85.528 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1620.742974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.742974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.024485 (E_RNA) where: Base-Base interactions energy: -1133.378 where: short stacking energy: -498.319 Base-Backbone interact. energy: -0.643 local terms energy: -487.004281 where: bonds (distance) C4'-P energy: -86.147 bonds (distance) P-C4' energy: -90.215 flat angles C4'-P-C4' energy: -93.368 flat angles P-C4'-P energy: -65.870 tors. eta vs tors. theta energy: -151.405 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1575.185314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.185314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.906138 (E_RNA) where: Base-Base interactions energy: -1108.135 where: short stacking energy: -490.846 Base-Backbone interact. energy: -0.783 local terms energy: -467.988128 where: bonds (distance) C4'-P energy: -77.816 bonds (distance) P-C4' energy: -84.245 flat angles C4'-P-C4' energy: -87.179 flat angles P-C4'-P energy: -75.489 tors. eta vs tors. theta energy: -143.259 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1546.467000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.467000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.872506 (E_RNA) where: Base-Base interactions energy: -1092.647 where: short stacking energy: -481.535 Base-Backbone interact. energy: -1.286 local terms energy: -453.939606 where: bonds (distance) C4'-P energy: -74.988 bonds (distance) P-C4' energy: -77.948 flat angles C4'-P-C4' energy: -97.388 flat angles P-C4'-P energy: -58.191 tors. eta vs tors. theta energy: -145.424 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1532.431676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.431676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.055750 (E_RNA) where: Base-Base interactions energy: -1087.496 where: short stacking energy: -465.227 Base-Backbone interact. energy: -3.158 local terms energy: -443.401676 where: bonds (distance) C4'-P energy: -65.737 bonds (distance) P-C4' energy: -88.671 flat angles C4'-P-C4' energy: -96.064 flat angles P-C4'-P energy: -57.505 tors. eta vs tors. theta energy: -135.424 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1453.101994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.101994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.544370 (E_RNA) where: Base-Base interactions energy: -1029.879 where: short stacking energy: -467.589 Base-Backbone interact. energy: -1.768 local terms energy: -423.897460 where: bonds (distance) C4'-P energy: -67.399 bonds (distance) P-C4' energy: -73.107 flat angles C4'-P-C4' energy: -93.447 flat angles P-C4'-P energy: -55.453 tors. eta vs tors. theta energy: -134.491 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1403.862213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.862213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.757842 (E_RNA) where: Base-Base interactions energy: -993.714 where: short stacking energy: -435.033 Base-Backbone interact. energy: -1.795 local terms energy: -411.248867 where: bonds (distance) C4'-P energy: -69.500 bonds (distance) P-C4' energy: -65.836 flat angles C4'-P-C4' energy: -88.513 flat angles P-C4'-P energy: -61.582 tors. eta vs tors. theta energy: -125.817 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1338.914205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.914205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.363508 (E_RNA) where: Base-Base interactions energy: -956.913 where: short stacking energy: -396.800 Base-Backbone interact. energy: -1.825 local terms energy: -381.624897 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -77.922 flat angles C4'-P-C4' energy: -79.004 flat angles P-C4'-P energy: -57.931 tors. eta vs tors. theta energy: -112.624 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1227.949236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.949236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.303156 (E_RNA) where: Base-Base interactions energy: -867.158 where: short stacking energy: -358.309 Base-Backbone interact. energy: 0.476 local terms energy: -363.621155 where: bonds (distance) C4'-P energy: -70.484 bonds (distance) P-C4' energy: -71.151 flat angles C4'-P-C4' energy: -68.213 flat angles P-C4'-P energy: -54.042 tors. eta vs tors. theta energy: -99.732 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1149.731023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.731023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.890592 (E_RNA) where: Base-Base interactions energy: -827.730 where: short stacking energy: -346.038 Base-Backbone interact. energy: -0.839 local terms energy: -322.321417 where: bonds (distance) C4'-P energy: -58.078 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -63.991 flat angles P-C4'-P energy: -57.177 tors. eta vs tors. theta energy: -84.608 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1136.709150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.709150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.867921 (E_RNA) where: Base-Base interactions energy: -792.239 where: short stacking energy: -329.050 Base-Backbone interact. energy: -0.734 local terms energy: -344.894821 where: bonds (distance) C4'-P energy: -75.617 bonds (distance) P-C4' energy: -70.857 flat angles C4'-P-C4' energy: -69.035 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -87.097 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1622.691592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.691592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.392148 (E_RNA) where: Base-Base interactions energy: -1161.552 where: short stacking energy: -518.328 Base-Backbone interact. energy: -1.059 local terms energy: -460.780461 where: bonds (distance) C4'-P energy: -76.540 bonds (distance) P-C4' energy: -72.027 flat angles C4'-P-C4' energy: -95.566 flat angles P-C4'-P energy: -66.517 tors. eta vs tors. theta energy: -150.131 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1568.645474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.645474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.542966 (E_RNA) where: Base-Base interactions energy: -1109.376 where: short stacking energy: -480.902 Base-Backbone interact. energy: -1.129 local terms energy: -459.038298 where: bonds (distance) C4'-P energy: -76.642 bonds (distance) P-C4' energy: -83.072 flat angles C4'-P-C4' energy: -98.042 flat angles P-C4'-P energy: -54.864 tors. eta vs tors. theta energy: -146.418 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1539.876367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.876367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.231632 (E_RNA) where: Base-Base interactions energy: -1088.750 where: short stacking energy: -490.625 Base-Backbone interact. energy: -0.656 local terms energy: -451.825612 where: bonds (distance) C4'-P energy: -76.606 bonds (distance) P-C4' energy: -81.630 flat angles C4'-P-C4' energy: -94.095 flat angles P-C4'-P energy: -50.916 tors. eta vs tors. theta energy: -148.579 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1496.312829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.312829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.215449 (E_RNA) where: Base-Base interactions energy: -1063.261 where: short stacking energy: -462.210 Base-Backbone interact. energy: -0.958 local terms energy: -433.996236 where: bonds (distance) C4'-P energy: -69.845 bonds (distance) P-C4' energy: -75.184 flat angles C4'-P-C4' energy: -91.464 flat angles P-C4'-P energy: -55.046 tors. eta vs tors. theta energy: -142.456 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1447.376547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.376547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.861408 (E_RNA) where: Base-Base interactions energy: -1027.103 where: short stacking energy: -430.500 Base-Backbone interact. energy: -1.899 local terms energy: -419.859042 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -80.975 flat angles C4'-P-C4' energy: -85.798 flat angles P-C4'-P energy: -58.003 tors. eta vs tors. theta energy: -134.911 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1394.966598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.966598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.234750 (E_RNA) where: Base-Base interactions energy: -975.425 where: short stacking energy: -426.719 Base-Backbone interact. energy: -1.509 local terms energy: -420.300888 where: bonds (distance) C4'-P energy: -70.105 bonds (distance) P-C4' energy: -83.312 flat angles C4'-P-C4' energy: -97.228 flat angles P-C4'-P energy: -47.907 tors. eta vs tors. theta energy: -121.749 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1292.793482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.793482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.093207 (E_RNA) where: Base-Base interactions energy: -934.694 where: short stacking energy: -388.791 Base-Backbone interact. energy: -0.320 local terms energy: -359.078683 where: bonds (distance) C4'-P energy: -73.569 bonds (distance) P-C4' energy: -69.561 flat angles C4'-P-C4' energy: -71.279 flat angles P-C4'-P energy: -45.758 tors. eta vs tors. theta energy: -98.911 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1244.849055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.849055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.280156 (E_RNA) where: Base-Base interactions energy: -886.597 where: short stacking energy: -369.794 Base-Backbone interact. energy: -0.643 local terms energy: -358.040100 where: bonds (distance) C4'-P energy: -67.208 bonds (distance) P-C4' energy: -61.338 flat angles C4'-P-C4' energy: -73.880 flat angles P-C4'-P energy: -49.944 tors. eta vs tors. theta energy: -105.671 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1153.648718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.648718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.582617 (E_RNA) where: Base-Base interactions energy: -818.932 where: short stacking energy: -330.769 Base-Backbone interact. energy: -1.891 local terms energy: -333.758631 where: bonds (distance) C4'-P energy: -66.382 bonds (distance) P-C4' energy: -63.881 flat angles C4'-P-C4' energy: -71.887 flat angles P-C4'-P energy: -52.630 tors. eta vs tors. theta energy: -78.978 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1143.569280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.569280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.868428 (E_RNA) where: Base-Base interactions energy: -792.554 where: short stacking energy: -331.682 Base-Backbone interact. energy: -1.233 local terms energy: -350.081978 where: bonds (distance) C4'-P energy: -67.146 bonds (distance) P-C4' energy: -68.930 flat angles C4'-P-C4' energy: -71.019 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -92.722 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1602.353385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.353385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.339196 (E_RNA) where: Base-Base interactions energy: -1111.804 where: short stacking energy: -487.890 Base-Backbone interact. energy: -1.378 local terms energy: -491.157296 where: bonds (distance) C4'-P energy: -84.837 bonds (distance) P-C4' energy: -84.144 flat angles C4'-P-C4' energy: -104.535 flat angles P-C4'-P energy: -63.177 tors. eta vs tors. theta energy: -154.464 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1568.106184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.106184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.948838 (E_RNA) where: Base-Base interactions energy: -1112.838 where: short stacking energy: -486.876 Base-Backbone interact. energy: 0.437 local terms energy: -456.547281 where: bonds (distance) C4'-P energy: -70.160 bonds (distance) P-C4' energy: -84.957 flat angles C4'-P-C4' energy: -96.198 flat angles P-C4'-P energy: -68.669 tors. eta vs tors. theta energy: -136.564 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1524.294940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.294940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.243140 (E_RNA) where: Base-Base interactions energy: -1090.666 where: short stacking energy: -464.673 Base-Backbone interact. energy: -2.047 local terms energy: -433.529650 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -84.649 flat angles C4'-P-C4' energy: -84.354 flat angles P-C4'-P energy: -66.576 tors. eta vs tors. theta energy: -138.259 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1506.327047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.327047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.329873 (E_RNA) where: Base-Base interactions energy: -1072.420 where: short stacking energy: -465.778 Base-Backbone interact. energy: 1.724 local terms energy: -437.633441 where: bonds (distance) C4'-P energy: -73.466 bonds (distance) P-C4' energy: -78.303 flat angles C4'-P-C4' energy: -81.094 flat angles P-C4'-P energy: -59.043 tors. eta vs tors. theta energy: -145.728 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1409.247510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.247510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.170268 (E_RNA) where: Base-Base interactions energy: -997.267 where: short stacking energy: -425.591 Base-Backbone interact. energy: -1.652 local terms energy: -412.251304 where: bonds (distance) C4'-P energy: -71.350 bonds (distance) P-C4' energy: -68.855 flat angles C4'-P-C4' energy: -80.333 flat angles P-C4'-P energy: -64.479 tors. eta vs tors. theta energy: -127.234 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1413.118185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.118185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.260711 (E_RNA) where: Base-Base interactions energy: -1000.404 where: short stacking energy: -438.491 Base-Backbone interact. energy: -0.571 local terms energy: -414.285325 where: bonds (distance) C4'-P energy: -71.517 bonds (distance) P-C4' energy: -66.460 flat angles C4'-P-C4' energy: -81.909 flat angles P-C4'-P energy: -61.420 tors. eta vs tors. theta energy: -132.978 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1316.373072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.373072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.762505 (E_RNA) where: Base-Base interactions energy: -953.372 where: short stacking energy: -393.472 Base-Backbone interact. energy: -0.713 local terms energy: -364.677555 where: bonds (distance) C4'-P energy: -67.255 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -84.294 flat angles P-C4'-P energy: -47.389 tors. eta vs tors. theta energy: -109.230 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1201.069202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.069202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.434358 (E_RNA) where: Base-Base interactions energy: -852.401 where: short stacking energy: -356.965 Base-Backbone interact. energy: 1.738 local terms energy: -350.771569 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -65.355 flat angles C4'-P-C4' energy: -81.493 flat angles P-C4'-P energy: -54.716 tors. eta vs tors. theta energy: -96.791 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1190.817192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.817192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.740616 (E_RNA) where: Base-Base interactions energy: -844.242 where: short stacking energy: -364.175 Base-Backbone interact. energy: -1.098 local terms energy: -346.399935 where: bonds (distance) C4'-P energy: -65.708 bonds (distance) P-C4' energy: -63.139 flat angles C4'-P-C4' energy: -77.081 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -106.800 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1107.237970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.237970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.866382 (E_RNA) where: Base-Base interactions energy: -789.226 where: short stacking energy: -323.108 Base-Backbone interact. energy: -0.861 local terms energy: -318.780019 where: bonds (distance) C4'-P energy: -61.822 bonds (distance) P-C4' energy: -66.322 flat angles C4'-P-C4' energy: -70.183 flat angles P-C4'-P energy: -44.694 tors. eta vs tors. theta energy: -75.759 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1600.062917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.062917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.391740 (E_RNA) where: Base-Base interactions energy: -1135.843 where: short stacking energy: -504.322 Base-Backbone interact. energy: -0.649 local terms energy: -464.900039 where: bonds (distance) C4'-P energy: -79.159 bonds (distance) P-C4' energy: -66.563 flat angles C4'-P-C4' energy: -95.839 flat angles P-C4'-P energy: -70.449 tors. eta vs tors. theta energy: -152.890 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1581.032311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.032311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.544210 (E_RNA) where: Base-Base interactions energy: -1133.306 where: short stacking energy: -498.574 Base-Backbone interact. energy: 0.194 local terms energy: -449.432088 where: bonds (distance) C4'-P energy: -72.654 bonds (distance) P-C4' energy: -70.392 flat angles C4'-P-C4' energy: -97.042 flat angles P-C4'-P energy: -65.952 tors. eta vs tors. theta energy: -143.392 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1535.300186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.300186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.752610 (E_RNA) where: Base-Base interactions energy: -1088.436 where: short stacking energy: -481.247 Base-Backbone interact. energy: -0.713 local terms energy: -448.603570 where: bonds (distance) C4'-P energy: -74.570 bonds (distance) P-C4' energy: -69.037 flat angles C4'-P-C4' energy: -91.901 flat angles P-C4'-P energy: -69.222 tors. eta vs tors. theta energy: -143.874 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1507.548943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.548943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.868215 (E_RNA) where: Base-Base interactions energy: -1060.066 where: short stacking energy: -462.593 Base-Backbone interact. energy: -1.129 local terms energy: -448.673410 where: bonds (distance) C4'-P energy: -77.271 bonds (distance) P-C4' energy: -83.078 flat angles C4'-P-C4' energy: -92.074 flat angles P-C4'-P energy: -58.492 tors. eta vs tors. theta energy: -137.757 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1419.783876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.783876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.668303 (E_RNA) where: Base-Base interactions energy: -1001.792 where: short stacking energy: -434.584 Base-Backbone interact. energy: -1.110 local terms energy: -417.766407 where: bonds (distance) C4'-P energy: -69.858 bonds (distance) P-C4' energy: -73.005 flat angles C4'-P-C4' energy: -82.099 flat angles P-C4'-P energy: -57.420 tors. eta vs tors. theta energy: -135.384 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1415.040275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.040275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.101544 (E_RNA) where: Base-Base interactions energy: -1007.848 where: short stacking energy: -431.529 Base-Backbone interact. energy: -1.089 local terms energy: -407.164537 where: bonds (distance) C4'-P energy: -63.285 bonds (distance) P-C4' energy: -65.127 flat angles C4'-P-C4' energy: -87.844 flat angles P-C4'-P energy: -57.620 tors. eta vs tors. theta energy: -133.288 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1371.984304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.984304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.128021 (E_RNA) where: Base-Base interactions energy: -979.933 where: short stacking energy: -411.067 Base-Backbone interact. energy: -0.359 local terms energy: -393.835771 where: bonds (distance) C4'-P energy: -65.596 bonds (distance) P-C4' energy: -66.377 flat angles C4'-P-C4' energy: -88.466 flat angles P-C4'-P energy: -48.732 tors. eta vs tors. theta energy: -124.663 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1185.376075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.376075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.663792 (E_RNA) where: Base-Base interactions energy: -821.129 where: short stacking energy: -328.636 Base-Backbone interact. energy: -0.589 local terms energy: -365.945635 where: bonds (distance) C4'-P energy: -69.995 bonds (distance) P-C4' energy: -71.551 flat angles C4'-P-C4' energy: -86.839 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -92.570 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1193.568981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.568981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.550785 (E_RNA) where: Base-Base interactions energy: -835.874 where: short stacking energy: -378.369 Base-Backbone interact. energy: 0.156 local terms energy: -358.832182 where: bonds (distance) C4'-P energy: -61.776 bonds (distance) P-C4' energy: -71.769 flat angles C4'-P-C4' energy: -78.255 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -107.137 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1131.757895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.757895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.368298 (E_RNA) where: Base-Base interactions energy: -813.409 where: short stacking energy: -357.725 Base-Backbone interact. energy: 3.874 local terms energy: -322.833822 where: bonds (distance) C4'-P energy: -66.534 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -76.098 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -87.208 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1596.813200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.813200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.119883 (E_RNA) where: Base-Base interactions energy: -1129.852 where: short stacking energy: -487.770 Base-Backbone interact. energy: -0.849 local terms energy: -466.419595 where: bonds (distance) C4'-P energy: -86.678 bonds (distance) P-C4' energy: -73.922 flat angles C4'-P-C4' energy: -101.532 flat angles P-C4'-P energy: -56.593 tors. eta vs tors. theta energy: -147.695 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1573.053396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.053396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.344450 (E_RNA) where: Base-Base interactions energy: -1110.850 where: short stacking energy: -479.563 Base-Backbone interact. energy: -2.402 local terms energy: -461.092472 where: bonds (distance) C4'-P energy: -77.049 bonds (distance) P-C4' energy: -74.460 flat angles C4'-P-C4' energy: -94.546 flat angles P-C4'-P energy: -65.082 tors. eta vs tors. theta energy: -149.956 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1545.377814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.377814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.653560 (E_RNA) where: Base-Base interactions energy: -1103.069 where: short stacking energy: -487.403 Base-Backbone interact. energy: -1.221 local terms energy: -442.364376 where: bonds (distance) C4'-P energy: -78.754 bonds (distance) P-C4' energy: -76.524 flat angles C4'-P-C4' energy: -87.819 flat angles P-C4'-P energy: -56.236 tors. eta vs tors. theta energy: -143.032 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1487.047517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.047517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.877983 (E_RNA) where: Base-Base interactions energy: -1072.126 where: short stacking energy: -459.103 Base-Backbone interact. energy: -0.626 local terms energy: -416.125618 where: bonds (distance) C4'-P energy: -69.197 bonds (distance) P-C4' energy: -60.379 flat angles C4'-P-C4' energy: -86.558 flat angles P-C4'-P energy: -60.466 tors. eta vs tors. theta energy: -139.525 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1438.871507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.871507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.824497 (E_RNA) where: Base-Base interactions energy: -1031.013 where: short stacking energy: -445.769 Base-Backbone interact. energy: -0.364 local terms energy: -408.447520 where: bonds (distance) C4'-P energy: -62.683 bonds (distance) P-C4' energy: -76.113 flat angles C4'-P-C4' energy: -81.016 flat angles P-C4'-P energy: -55.180 tors. eta vs tors. theta energy: -133.456 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1396.061643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.061643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.055801 (E_RNA) where: Base-Base interactions energy: -998.585 where: short stacking energy: -401.560 Base-Backbone interact. energy: -0.977 local terms energy: -398.493171 where: bonds (distance) C4'-P energy: -64.095 bonds (distance) P-C4' energy: -69.357 flat angles C4'-P-C4' energy: -86.492 flat angles P-C4'-P energy: -54.469 tors. eta vs tors. theta energy: -124.080 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1368.251918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.251918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.527659 (E_RNA) where: Base-Base interactions energy: -969.226 where: short stacking energy: -423.658 Base-Backbone interact. energy: -1.992 local terms energy: -399.309276 where: bonds (distance) C4'-P energy: -64.947 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -79.582 flat angles P-C4'-P energy: -63.221 tors. eta vs tors. theta energy: -129.749 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1248.955726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.955726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.840918 (E_RNA) where: Base-Base interactions energy: -897.754 where: short stacking energy: -364.409 Base-Backbone interact. energy: -0.661 local terms energy: -351.425217 where: bonds (distance) C4'-P energy: -62.791 bonds (distance) P-C4' energy: -61.871 flat angles C4'-P-C4' energy: -77.693 flat angles P-C4'-P energy: -47.480 tors. eta vs tors. theta energy: -101.590 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1205.638248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.638248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.260010 (E_RNA) where: Base-Base interactions energy: -877.180 where: short stacking energy: -379.960 Base-Backbone interact. energy: -0.932 local terms energy: -329.148495 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -51.821 tors. eta vs tors. theta energy: -102.027 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1090.149153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.149153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.114433 (E_RNA) where: Base-Base interactions energy: -772.427 where: short stacking energy: -309.122 Base-Backbone interact. energy: 2.150 local terms energy: -322.838222 where: bonds (distance) C4'-P energy: -77.067 bonds (distance) P-C4' energy: -56.825 flat angles C4'-P-C4' energy: -75.976 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -79.334 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1606.717897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.717897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.700604 (E_RNA) where: Base-Base interactions energy: -1128.008 where: short stacking energy: -487.829 Base-Backbone interact. energy: -0.421 local terms energy: -479.271240 where: bonds (distance) C4'-P energy: -88.309 bonds (distance) P-C4' energy: -82.462 flat angles C4'-P-C4' energy: -93.033 flat angles P-C4'-P energy: -68.749 tors. eta vs tors. theta energy: -146.718 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1573.224315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.224315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.380581 (E_RNA) where: Base-Base interactions energy: -1135.020 where: short stacking energy: -498.091 Base-Backbone interact. energy: -1.940 local terms energy: -437.421307 where: bonds (distance) C4'-P energy: -76.015 bonds (distance) P-C4' energy: -65.629 flat angles C4'-P-C4' energy: -95.071 flat angles P-C4'-P energy: -59.388 tors. eta vs tors. theta energy: -141.318 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1554.936073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.936073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.971477 (E_RNA) where: Base-Base interactions energy: -1134.330 where: short stacking energy: -484.117 Base-Backbone interact. energy: -0.955 local terms energy: -421.686252 where: bonds (distance) C4'-P energy: -59.235 bonds (distance) P-C4' energy: -74.533 flat angles C4'-P-C4' energy: -88.462 flat angles P-C4'-P energy: -57.940 tors. eta vs tors. theta energy: -141.516 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1453.033584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.033584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.038403 (E_RNA) where: Base-Base interactions energy: -1009.868 where: short stacking energy: -446.468 Base-Backbone interact. energy: 1.224 local terms energy: -445.394351 where: bonds (distance) C4'-P energy: -75.635 bonds (distance) P-C4' energy: -86.378 flat angles C4'-P-C4' energy: -85.227 flat angles P-C4'-P energy: -63.779 tors. eta vs tors. theta energy: -134.376 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1460.206049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.206049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.087709 (E_RNA) where: Base-Base interactions energy: -1032.606 where: short stacking energy: -458.157 Base-Backbone interact. energy: -0.538 local terms energy: -427.944378 where: bonds (distance) C4'-P energy: -72.680 bonds (distance) P-C4' energy: -74.886 flat angles C4'-P-C4' energy: -84.441 flat angles P-C4'-P energy: -56.249 tors. eta vs tors. theta energy: -139.689 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1414.754774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.754774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.962099 (E_RNA) where: Base-Base interactions energy: -999.036 where: short stacking energy: -437.121 Base-Backbone interact. energy: 0.371 local terms energy: -417.297385 where: bonds (distance) C4'-P energy: -65.325 bonds (distance) P-C4' energy: -69.341 flat angles C4'-P-C4' energy: -91.766 flat angles P-C4'-P energy: -64.784 tors. eta vs tors. theta energy: -126.081 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1310.763169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.763169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.107090 (E_RNA) where: Base-Base interactions energy: -938.641 where: short stacking energy: -400.481 Base-Backbone interact. energy: -0.193 local terms energy: -374.272394 where: bonds (distance) C4'-P energy: -64.604 bonds (distance) P-C4' energy: -60.418 flat angles C4'-P-C4' energy: -75.033 flat angles P-C4'-P energy: -60.485 tors. eta vs tors. theta energy: -113.732 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1229.190370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.190370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.486635 (E_RNA) where: Base-Base interactions energy: -866.917 where: short stacking energy: -340.992 Base-Backbone interact. energy: -2.557 local terms energy: -363.012914 where: bonds (distance) C4'-P energy: -75.898 bonds (distance) P-C4' energy: -62.968 flat angles C4'-P-C4' energy: -78.760 flat angles P-C4'-P energy: -53.528 tors. eta vs tors. theta energy: -91.860 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1183.739470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.739470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.402392 (E_RNA) where: Base-Base interactions energy: -833.809 where: short stacking energy: -360.235 Base-Backbone interact. energy: -0.671 local terms energy: -349.921748 where: bonds (distance) C4'-P energy: -69.137 bonds (distance) P-C4' energy: -62.081 flat angles C4'-P-C4' energy: -77.081 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -99.099 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1083.130269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.130269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.799267 (E_RNA) where: Base-Base interactions energy: -752.353 where: short stacking energy: -314.314 Base-Backbone interact. energy: 0.116 local terms energy: -332.561408 where: bonds (distance) C4'-P energy: -61.061 bonds (distance) P-C4' energy: -63.113 flat angles C4'-P-C4' energy: -77.415 flat angles P-C4'-P energy: -53.321 tors. eta vs tors. theta energy: -77.652 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1601.796434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.796434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.500502 (E_RNA) where: Base-Base interactions energy: -1132.880 where: short stacking energy: -505.776 Base-Backbone interact. energy: -0.873 local terms energy: -468.746781 where: bonds (distance) C4'-P energy: -77.804 bonds (distance) P-C4' energy: -76.222 flat angles C4'-P-C4' energy: -96.209 flat angles P-C4'-P energy: -72.167 tors. eta vs tors. theta energy: -146.344 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1578.326363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.326363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.757071 (E_RNA) where: Base-Base interactions energy: -1109.419 where: short stacking energy: -469.830 Base-Backbone interact. energy: -0.935 local terms energy: -468.403688 where: bonds (distance) C4'-P energy: -72.437 bonds (distance) P-C4' energy: -80.771 flat angles C4'-P-C4' energy: -98.172 flat angles P-C4'-P energy: -69.770 tors. eta vs tors. theta energy: -147.254 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1530.273760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.273760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.596915 (E_RNA) where: Base-Base interactions energy: -1087.120 where: short stacking energy: -471.495 Base-Backbone interact. energy: -0.021 local terms energy: -445.456209 where: bonds (distance) C4'-P energy: -78.819 bonds (distance) P-C4' energy: -65.830 flat angles C4'-P-C4' energy: -96.315 flat angles P-C4'-P energy: -65.694 tors. eta vs tors. theta energy: -138.799 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1474.259907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.259907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.388742 (E_RNA) where: Base-Base interactions energy: -1046.403 where: short stacking energy: -466.657 Base-Backbone interact. energy: -1.648 local terms energy: -427.337839 where: bonds (distance) C4'-P energy: -64.590 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -98.754 flat angles P-C4'-P energy: -63.117 tors. eta vs tors. theta energy: -139.004 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1436.812944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.812944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.104765 (E_RNA) where: Base-Base interactions energy: -1040.746 where: short stacking energy: -444.053 Base-Backbone interact. energy: -0.316 local terms energy: -397.043493 where: bonds (distance) C4'-P energy: -75.368 bonds (distance) P-C4' energy: -74.219 flat angles C4'-P-C4' energy: -81.087 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -127.218 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1355.277462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.277462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.519749 (E_RNA) where: Base-Base interactions energy: -975.425 where: short stacking energy: -410.342 Base-Backbone interact. energy: -1.568 local terms energy: -379.526117 where: bonds (distance) C4'-P energy: -64.977 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -82.731 flat angles P-C4'-P energy: -60.396 tors. eta vs tors. theta energy: -112.959 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1369.917902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.917902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.880776 (E_RNA) where: Base-Base interactions energy: -968.828 where: short stacking energy: -424.546 Base-Backbone interact. energy: 0.178 local terms energy: -403.231109 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -78.294 flat angles C4'-P-C4' energy: -92.863 flat angles P-C4'-P energy: -58.746 tors. eta vs tors. theta energy: -115.653 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1263.420905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.420905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.826670 (E_RNA) where: Base-Base interactions energy: -888.361 where: short stacking energy: -354.992 Base-Backbone interact. energy: 0.907 local terms energy: -377.373531 where: bonds (distance) C4'-P energy: -68.880 bonds (distance) P-C4' energy: -65.413 flat angles C4'-P-C4' energy: -89.689 flat angles P-C4'-P energy: -54.332 tors. eta vs tors. theta energy: -99.060 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1188.089418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.089418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.968196 (E_RNA) where: Base-Base interactions energy: -840.056 where: short stacking energy: -372.933 Base-Backbone interact. energy: 0.348 local terms energy: -349.259549 where: bonds (distance) C4'-P energy: -65.634 bonds (distance) P-C4' energy: -62.687 flat angles C4'-P-C4' energy: -73.663 flat angles P-C4'-P energy: -43.889 tors. eta vs tors. theta energy: -103.386 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1125.697945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.697945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.254780 (E_RNA) where: Base-Base interactions energy: -787.767 where: short stacking energy: -341.687 Base-Backbone interact. energy: 2.688 local terms energy: -343.176029 where: bonds (distance) C4'-P energy: -68.332 bonds (distance) P-C4' energy: -70.369 flat angles C4'-P-C4' energy: -74.916 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -85.623 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1607.668767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.668767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.204857 (E_RNA) where: Base-Base interactions energy: -1117.857 where: short stacking energy: -491.921 Base-Backbone interact. energy: -0.762 local terms energy: -490.586231 where: bonds (distance) C4'-P energy: -89.558 bonds (distance) P-C4' energy: -92.545 flat angles C4'-P-C4' energy: -96.278 flat angles P-C4'-P energy: -64.889 tors. eta vs tors. theta energy: -147.316 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1589.280675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.280675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.403590 (E_RNA) where: Base-Base interactions energy: -1119.882 where: short stacking energy: -498.974 Base-Backbone interact. energy: -0.715 local terms energy: -469.805934 where: bonds (distance) C4'-P energy: -76.282 bonds (distance) P-C4' energy: -75.851 flat angles C4'-P-C4' energy: -95.867 flat angles P-C4'-P energy: -69.509 tors. eta vs tors. theta energy: -152.297 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1500.354874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.354874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.301301 (E_RNA) where: Base-Base interactions energy: -1070.672 where: short stacking energy: -467.095 Base-Backbone interact. energy: -0.533 local terms energy: -430.096807 where: bonds (distance) C4'-P energy: -68.586 bonds (distance) P-C4' energy: -76.813 flat angles C4'-P-C4' energy: -92.498 flat angles P-C4'-P energy: -56.633 tors. eta vs tors. theta energy: -135.567 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1459.553852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.553852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.009917 (E_RNA) where: Base-Base interactions energy: -1032.154 where: short stacking energy: -463.986 Base-Backbone interact. energy: 0.604 local terms energy: -429.459470 where: bonds (distance) C4'-P energy: -72.009 bonds (distance) P-C4' energy: -61.999 flat angles C4'-P-C4' energy: -91.088 flat angles P-C4'-P energy: -67.070 tors. eta vs tors. theta energy: -137.294 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1455.480695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.480695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.329151 (E_RNA) where: Base-Base interactions energy: -1039.041 where: short stacking energy: -467.865 Base-Backbone interact. energy: -0.884 local terms energy: -417.404125 where: bonds (distance) C4'-P energy: -74.170 bonds (distance) P-C4' energy: -72.056 flat angles C4'-P-C4' energy: -85.642 flat angles P-C4'-P energy: -56.348 tors. eta vs tors. theta energy: -129.187 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1382.240436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.240436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.503178 (E_RNA) where: Base-Base interactions energy: -986.281 where: short stacking energy: -414.803 Base-Backbone interact. energy: -0.297 local terms energy: -396.924723 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -79.215 flat angles C4'-P-C4' energy: -86.224 flat angles P-C4'-P energy: -48.571 tors. eta vs tors. theta energy: -126.626 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1356.109352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.109352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.843901 (E_RNA) where: Base-Base interactions energy: -984.167 where: short stacking energy: -425.957 Base-Backbone interact. energy: -1.001 local terms energy: -372.675916 where: bonds (distance) C4'-P energy: -59.213 bonds (distance) P-C4' energy: -70.242 flat angles C4'-P-C4' energy: -74.074 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -119.603 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1263.621155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.621155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.457106 (E_RNA) where: Base-Base interactions energy: -904.691 where: short stacking energy: -398.321 Base-Backbone interact. energy: -0.385 local terms energy: -359.380845 where: bonds (distance) C4'-P energy: -73.782 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -78.744 flat angles P-C4'-P energy: -50.246 tors. eta vs tors. theta energy: -117.009 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1197.242537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.242537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.567269 (E_RNA) where: Base-Base interactions energy: -849.261 where: short stacking energy: -335.726 Base-Backbone interact. energy: -0.543 local terms energy: -352.763865 where: bonds (distance) C4'-P energy: -65.485 bonds (distance) P-C4' energy: -68.146 flat angles C4'-P-C4' energy: -71.863 flat angles P-C4'-P energy: -56.490 tors. eta vs tors. theta energy: -90.780 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1137.616857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.616857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.951973 (E_RNA) where: Base-Base interactions energy: -811.436 where: short stacking energy: -352.562 Base-Backbone interact. energy: -1.875 local terms energy: -325.640530 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -80.711 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -89.248 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1622.235746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.235746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.627886 (E_RNA) where: Base-Base interactions energy: -1147.000 where: short stacking energy: -501.528 Base-Backbone interact. energy: -1.069 local terms energy: -475.558409 where: bonds (distance) C4'-P energy: -85.596 bonds (distance) P-C4' energy: -80.938 flat angles C4'-P-C4' energy: -87.601 flat angles P-C4'-P energy: -70.911 tors. eta vs tors. theta energy: -150.513 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1576.913549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.913549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.228607 (E_RNA) where: Base-Base interactions energy: -1112.546 where: short stacking energy: -486.304 Base-Backbone interact. energy: -1.309 local terms energy: -463.373458 where: bonds (distance) C4'-P energy: -74.102 bonds (distance) P-C4' energy: -75.703 flat angles C4'-P-C4' energy: -95.487 flat angles P-C4'-P energy: -67.629 tors. eta vs tors. theta energy: -150.453 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1541.403329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.403329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.947392 (E_RNA) where: Base-Base interactions energy: -1081.693 where: short stacking energy: -473.526 Base-Backbone interact. energy: -1.418 local terms energy: -460.835700 where: bonds (distance) C4'-P energy: -74.724 bonds (distance) P-C4' energy: -78.412 flat angles C4'-P-C4' energy: -94.449 flat angles P-C4'-P energy: -68.717 tors. eta vs tors. theta energy: -144.534 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1471.724029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.724029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.758153 (E_RNA) where: Base-Base interactions energy: -1030.405 where: short stacking energy: -459.538 Base-Backbone interact. energy: 0.787 local terms energy: -444.140168 where: bonds (distance) C4'-P energy: -69.393 bonds (distance) P-C4' energy: -73.171 flat angles C4'-P-C4' energy: -99.229 flat angles P-C4'-P energy: -64.449 tors. eta vs tors. theta energy: -137.898 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1422.597389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.597389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.994322 (E_RNA) where: Base-Base interactions energy: -1006.960 where: short stacking energy: -446.779 Base-Backbone interact. energy: 1.186 local terms energy: -418.220215 where: bonds (distance) C4'-P energy: -70.844 bonds (distance) P-C4' energy: -83.183 flat angles C4'-P-C4' energy: -81.094 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -134.455 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1391.895773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.895773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.323395 (E_RNA) where: Base-Base interactions energy: -998.421 where: short stacking energy: -422.443 Base-Backbone interact. energy: -0.954 local terms energy: -393.948070 where: bonds (distance) C4'-P energy: -70.864 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -90.377 flat angles P-C4'-P energy: -61.785 tors. eta vs tors. theta energy: -121.910 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1461.482405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.482405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.270119 (E_RNA) where: Base-Base interactions energy: -1049.714 where: short stacking energy: -452.876 Base-Backbone interact. energy: -0.854 local terms energy: -411.703053 where: bonds (distance) C4'-P energy: -67.604 bonds (distance) P-C4' energy: -66.355 flat angles C4'-P-C4' energy: -83.945 flat angles P-C4'-P energy: -52.645 tors. eta vs tors. theta energy: -141.154 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1249.960309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.960309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.938871 (E_RNA) where: Base-Base interactions energy: -887.992 where: short stacking energy: -374.913 Base-Backbone interact. energy: -0.799 local terms energy: -362.147895 where: bonds (distance) C4'-P energy: -55.853 bonds (distance) P-C4' energy: -61.336 flat angles C4'-P-C4' energy: -78.579 flat angles P-C4'-P energy: -64.206 tors. eta vs tors. theta energy: -102.175 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1165.346843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.346843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.483597 (E_RNA) where: Base-Base interactions energy: -813.345 where: short stacking energy: -323.684 Base-Backbone interact. energy: -0.639 local terms energy: -357.499113 where: bonds (distance) C4'-P energy: -77.171 bonds (distance) P-C4' energy: -65.804 flat angles C4'-P-C4' energy: -66.816 flat angles P-C4'-P energy: -61.535 tors. eta vs tors. theta energy: -86.173 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1117.181427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.181427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.262269 (E_RNA) where: Base-Base interactions energy: -796.539 where: short stacking energy: -333.414 Base-Backbone interact. energy: -1.128 local terms energy: -320.595365 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -69.909 flat angles C4'-P-C4' energy: -69.419 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -85.402 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1607.948826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.948826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.079220 (E_RNA) where: Base-Base interactions energy: -1134.399 where: short stacking energy: -492.860 Base-Backbone interact. energy: -3.059 local terms energy: -471.621187 where: bonds (distance) C4'-P energy: -76.614 bonds (distance) P-C4' energy: -86.568 flat angles C4'-P-C4' energy: -93.620 flat angles P-C4'-P energy: -66.308 tors. eta vs tors. theta energy: -148.511 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1566.734138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.734138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.637703 (E_RNA) where: Base-Base interactions energy: -1113.774 where: short stacking energy: -483.535 Base-Backbone interact. energy: -2.129 local terms energy: -452.734595 where: bonds (distance) C4'-P energy: -81.110 bonds (distance) P-C4' energy: -81.180 flat angles C4'-P-C4' energy: -87.583 flat angles P-C4'-P energy: -65.050 tors. eta vs tors. theta energy: -137.811 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1560.064783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.064783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.040805 (E_RNA) where: Base-Base interactions energy: -1096.964 where: short stacking energy: -493.405 Base-Backbone interact. energy: 0.340 local terms energy: -464.416855 where: bonds (distance) C4'-P energy: -87.340 bonds (distance) P-C4' energy: -79.170 flat angles C4'-P-C4' energy: -94.830 flat angles P-C4'-P energy: -64.421 tors. eta vs tors. theta energy: -138.656 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1462.106171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.106171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.412703 (E_RNA) where: Base-Base interactions energy: -1024.919 where: short stacking energy: -448.961 Base-Backbone interact. energy: -0.348 local terms energy: -439.145678 where: bonds (distance) C4'-P energy: -67.978 bonds (distance) P-C4' energy: -79.584 flat angles C4'-P-C4' energy: -93.282 flat angles P-C4'-P energy: -68.694 tors. eta vs tors. theta energy: -129.608 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1462.124249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.124249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.461005 (E_RNA) where: Base-Base interactions energy: -1040.929 where: short stacking energy: -451.298 Base-Backbone interact. energy: -0.424 local terms energy: -423.108775 where: bonds (distance) C4'-P energy: -66.275 bonds (distance) P-C4' energy: -74.771 flat angles C4'-P-C4' energy: -91.388 flat angles P-C4'-P energy: -55.989 tors. eta vs tors. theta energy: -134.686 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1399.967535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.967535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.518219 (E_RNA) where: Base-Base interactions energy: -1011.013 where: short stacking energy: -433.733 Base-Backbone interact. energy: -0.370 local terms energy: -390.135712 where: bonds (distance) C4'-P energy: -62.653 bonds (distance) P-C4' energy: -61.989 flat angles C4'-P-C4' energy: -91.532 flat angles P-C4'-P energy: -54.359 tors. eta vs tors. theta energy: -119.603 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1366.211459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.211459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.541228 (E_RNA) where: Base-Base interactions energy: -984.402 where: short stacking energy: -419.148 Base-Backbone interact. energy: -1.044 local terms energy: -382.095401 where: bonds (distance) C4'-P energy: -63.674 bonds (distance) P-C4' energy: -69.906 flat angles C4'-P-C4' energy: -75.545 flat angles P-C4'-P energy: -50.002 tors. eta vs tors. theta energy: -122.968 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1233.471611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.471611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.017993 (E_RNA) where: Base-Base interactions energy: -876.047 where: short stacking energy: -379.389 Base-Backbone interact. energy: -0.159 local terms energy: -358.811927 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -71.964 flat angles C4'-P-C4' energy: -81.329 flat angles P-C4'-P energy: -46.017 tors. eta vs tors. theta energy: -103.101 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1164.477331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.477331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.891166 (E_RNA) where: Base-Base interactions energy: -836.005 where: short stacking energy: -340.122 Base-Backbone interact. energy: 0.927 local terms energy: -336.812691 where: bonds (distance) C4'-P energy: -58.552 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -77.909 flat angles P-C4'-P energy: -48.603 tors. eta vs tors. theta energy: -93.955 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1070.285864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.285864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.625077 (E_RNA) where: Base-Base interactions energy: -718.525 where: short stacking energy: -288.819 Base-Backbone interact. energy: -2.155 local terms energy: -349.944435 where: bonds (distance) C4'-P energy: -75.966 bonds (distance) P-C4' energy: -77.703 flat angles C4'-P-C4' energy: -78.298 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -76.409 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1595.092619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.092619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.619937 (E_RNA) where: Base-Base interactions energy: -1144.931 where: short stacking energy: -503.480 Base-Backbone interact. energy: -0.995 local terms energy: -449.693179 where: bonds (distance) C4'-P energy: -67.288 bonds (distance) P-C4' energy: -75.241 flat angles C4'-P-C4' energy: -94.467 flat angles P-C4'-P energy: -65.639 tors. eta vs tors. theta energy: -147.058 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1566.593430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.593430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.045860 (E_RNA) where: Base-Base interactions energy: -1112.467 where: short stacking energy: -483.529 Base-Backbone interact. energy: -0.746 local terms energy: -454.832581 where: bonds (distance) C4'-P energy: -75.935 bonds (distance) P-C4' energy: -76.223 flat angles C4'-P-C4' energy: -97.635 flat angles P-C4'-P energy: -57.018 tors. eta vs tors. theta energy: -148.022 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1553.786846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.786846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.676334 (E_RNA) where: Base-Base interactions energy: -1105.255 where: short stacking energy: -476.694 Base-Backbone interact. energy: -1.764 local terms energy: -447.658143 where: bonds (distance) C4'-P energy: -77.631 bonds (distance) P-C4' energy: -75.106 flat angles C4'-P-C4' energy: -90.303 flat angles P-C4'-P energy: -61.679 tors. eta vs tors. theta energy: -142.939 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1448.190489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.190489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.937068 (E_RNA) where: Base-Base interactions energy: -1021.377 where: short stacking energy: -461.947 Base-Backbone interact. energy: 0.396 local terms energy: -429.955728 where: bonds (distance) C4'-P energy: -71.410 bonds (distance) P-C4' energy: -67.718 flat angles C4'-P-C4' energy: -79.520 flat angles P-C4'-P energy: -66.190 tors. eta vs tors. theta energy: -145.117 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1456.998564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.998564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.480023 (E_RNA) where: Base-Base interactions energy: -1039.543 where: short stacking energy: -453.293 Base-Backbone interact. energy: 0.207 local terms energy: -419.143519 where: bonds (distance) C4'-P energy: -68.619 bonds (distance) P-C4' energy: -75.526 flat angles C4'-P-C4' energy: -90.553 flat angles P-C4'-P energy: -47.444 tors. eta vs tors. theta energy: -137.001 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1403.877960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.877960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.988686 (E_RNA) where: Base-Base interactions energy: -1022.772 where: short stacking energy: -429.525 Base-Backbone interact. energy: -1.002 local terms energy: -381.214120 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -66.516 flat angles C4'-P-C4' energy: -84.567 flat angles P-C4'-P energy: -55.924 tors. eta vs tors. theta energy: -119.902 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1357.059759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.059759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.515844 (E_RNA) where: Base-Base interactions energy: -967.144 where: short stacking energy: -411.899 Base-Backbone interact. energy: -0.554 local terms energy: -391.818316 where: bonds (distance) C4'-P energy: -57.288 bonds (distance) P-C4' energy: -75.180 flat angles C4'-P-C4' energy: -77.535 flat angles P-C4'-P energy: -55.793 tors. eta vs tors. theta energy: -126.022 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1219.642475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.642475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.592116 (E_RNA) where: Base-Base interactions energy: -837.013 where: short stacking energy: -361.793 Base-Backbone interact. energy: -1.178 local terms energy: -382.401243 where: bonds (distance) C4'-P energy: -71.387 bonds (distance) P-C4' energy: -79.735 flat angles C4'-P-C4' energy: -82.870 flat angles P-C4'-P energy: -49.762 tors. eta vs tors. theta energy: -98.648 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1141.771427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.771427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.240361 (E_RNA) where: Base-Base interactions energy: -793.218 where: short stacking energy: -338.727 Base-Backbone interact. energy: -1.909 local terms energy: -347.113724 where: bonds (distance) C4'-P energy: -74.604 bonds (distance) P-C4' energy: -73.908 flat angles C4'-P-C4' energy: -73.111 flat angles P-C4'-P energy: -48.514 tors. eta vs tors. theta energy: -76.977 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1121.108593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.108593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.872634 (E_RNA) where: Base-Base interactions energy: -813.534 where: short stacking energy: -351.229 Base-Backbone interact. energy: 2.576 local terms energy: -311.914526 where: bonds (distance) C4'-P energy: -60.168 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -70.032 flat angles P-C4'-P energy: -43.017 tors. eta vs tors. theta energy: -85.545 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1614.366235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.366235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.918308 (E_RNA) where: Base-Base interactions energy: -1137.215 where: short stacking energy: -495.157 Base-Backbone interact. energy: 0.801 local terms energy: -478.504386 where: bonds (distance) C4'-P energy: -86.556 bonds (distance) P-C4' energy: -71.783 flat angles C4'-P-C4' energy: -99.845 flat angles P-C4'-P energy: -73.699 tors. eta vs tors. theta energy: -146.621 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1567.144558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.144558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.031757 (E_RNA) where: Base-Base interactions energy: -1108.725 where: short stacking energy: -484.323 Base-Backbone interact. energy: -0.424 local terms energy: -458.882883 where: bonds (distance) C4'-P energy: -83.800 bonds (distance) P-C4' energy: -82.135 flat angles C4'-P-C4' energy: -95.042 flat angles P-C4'-P energy: -58.340 tors. eta vs tors. theta energy: -139.566 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1561.330789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.330789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.586096 (E_RNA) where: Base-Base interactions energy: -1099.854 where: short stacking energy: -467.978 Base-Backbone interact. energy: -0.824 local terms energy: -461.908317 where: bonds (distance) C4'-P energy: -75.590 bonds (distance) P-C4' energy: -80.770 flat angles C4'-P-C4' energy: -89.705 flat angles P-C4'-P energy: -69.083 tors. eta vs tors. theta energy: -146.760 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1484.382659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.382659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.537621 (E_RNA) where: Base-Base interactions energy: -1029.306 where: short stacking energy: -466.351 Base-Backbone interact. energy: -1.323 local terms energy: -455.907940 where: bonds (distance) C4'-P energy: -76.177 bonds (distance) P-C4' energy: -86.066 flat angles C4'-P-C4' energy: -90.880 flat angles P-C4'-P energy: -64.210 tors. eta vs tors. theta energy: -138.575 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1466.944794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.944794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.039061 (E_RNA) where: Base-Base interactions energy: -1036.140 where: short stacking energy: -461.327 Base-Backbone interact. energy: -1.195 local terms energy: -431.704056 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -75.464 flat angles C4'-P-C4' energy: -88.241 flat angles P-C4'-P energy: -62.366 tors. eta vs tors. theta energy: -143.952 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1424.516395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.516395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.831561 (E_RNA) where: Base-Base interactions energy: -1041.417 where: short stacking energy: -459.405 Base-Backbone interact. energy: 1.052 local terms energy: -386.466039 where: bonds (distance) C4'-P energy: -67.466 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -86.663 flat angles P-C4'-P energy: -51.489 tors. eta vs tors. theta energy: -126.771 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1405.314913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.314913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.738081 (E_RNA) where: Base-Base interactions energy: -1013.568 where: short stacking energy: -423.097 Base-Backbone interact. energy: -1.605 local terms energy: -391.564450 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -71.830 flat angles C4'-P-C4' energy: -81.695 flat angles P-C4'-P energy: -59.326 tors. eta vs tors. theta energy: -127.766 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1133.157419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.157419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.559186 (E_RNA) where: Base-Base interactions energy: -797.327 where: short stacking energy: -310.975 Base-Backbone interact. energy: -1.750 local terms energy: -334.482137 where: bonds (distance) C4'-P energy: -69.193 bonds (distance) P-C4' energy: -68.684 flat angles C4'-P-C4' energy: -71.019 flat angles P-C4'-P energy: -48.106 tors. eta vs tors. theta energy: -77.481 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1176.473645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.473645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.059302 (E_RNA) where: Base-Base interactions energy: -821.874 where: short stacking energy: -345.196 Base-Backbone interact. energy: -0.513 local terms energy: -354.672121 where: bonds (distance) C4'-P energy: -69.318 bonds (distance) P-C4' energy: -61.750 flat angles C4'-P-C4' energy: -78.621 flat angles P-C4'-P energy: -49.723 tors. eta vs tors. theta energy: -95.260 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1093.152599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.152599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.670382 (E_RNA) where: Base-Base interactions energy: -783.944 where: short stacking energy: -328.288 Base-Backbone interact. energy: -0.119 local terms energy: -309.608178 where: bonds (distance) C4'-P energy: -58.571 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -70.650 flat angles P-C4'-P energy: -46.231 tors. eta vs tors. theta energy: -78.972 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1608.736348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.736348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.147924 (E_RNA) where: Base-Base interactions energy: -1142.484 where: short stacking energy: -512.642 Base-Backbone interact. energy: -0.529 local terms energy: -466.135536 where: bonds (distance) C4'-P energy: -75.162 bonds (distance) P-C4' energy: -73.598 flat angles C4'-P-C4' energy: -99.202 flat angles P-C4'-P energy: -66.910 tors. eta vs tors. theta energy: -151.263 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1556.912071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.912071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.783022 (E_RNA) where: Base-Base interactions energy: -1104.374 where: short stacking energy: -489.700 Base-Backbone interact. energy: -0.334 local terms energy: -453.074580 where: bonds (distance) C4'-P energy: -77.239 bonds (distance) P-C4' energy: -72.694 flat angles C4'-P-C4' energy: -95.790 flat angles P-C4'-P energy: -66.128 tors. eta vs tors. theta energy: -141.223 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1549.353725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.353725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.879623 (E_RNA) where: Base-Base interactions energy: -1099.859 where: short stacking energy: -472.562 Base-Backbone interact. energy: -0.024 local terms energy: -450.996903 where: bonds (distance) C4'-P energy: -78.906 bonds (distance) P-C4' energy: -72.084 flat angles C4'-P-C4' energy: -93.740 flat angles P-C4'-P energy: -58.664 tors. eta vs tors. theta energy: -147.602 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1475.781939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.781939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.657058 (E_RNA) where: Base-Base interactions energy: -1049.487 where: short stacking energy: -445.203 Base-Backbone interact. energy: -2.244 local terms energy: -426.926121 where: bonds (distance) C4'-P energy: -68.066 bonds (distance) P-C4' energy: -74.051 flat angles C4'-P-C4' energy: -88.442 flat angles P-C4'-P energy: -70.411 tors. eta vs tors. theta energy: -125.956 Dist. restrs. and SS energy: 2.875 (S_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: 302 Temperature: 1.100000 Total energy: -1482.894760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.894760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.604912 (E_RNA) where: Base-Base interactions energy: -1073.544 where: short stacking energy: -474.377 Base-Backbone interact. energy: -0.210 local terms energy: -409.850116 where: bonds (distance) C4'-P energy: -73.385 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -84.241 flat angles P-C4'-P energy: -54.632 tors. eta vs tors. theta energy: -135.223 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1432.479553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.479553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.498407 (E_RNA) where: Base-Base interactions energy: -1028.346 where: short stacking energy: -440.253 Base-Backbone interact. energy: -0.184 local terms energy: -405.968286 where: bonds (distance) C4'-P energy: -62.722 bonds (distance) P-C4' energy: -69.372 flat angles C4'-P-C4' energy: -79.311 flat angles P-C4'-P energy: -60.629 tors. eta vs tors. theta energy: -133.933 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1395.710723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.710723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.265766 (E_RNA) where: Base-Base interactions energy: -1005.766 where: short stacking energy: -428.455 Base-Backbone interact. energy: -1.381 local terms energy: -391.119018 where: bonds (distance) C4'-P energy: -74.591 bonds (distance) P-C4' energy: -67.754 flat angles C4'-P-C4' energy: -77.833 flat angles P-C4'-P energy: -52.516 tors. eta vs tors. theta energy: -118.426 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1128.423481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.423481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.940685 (E_RNA) where: Base-Base interactions energy: -817.485 where: short stacking energy: -333.710 Base-Backbone interact. energy: 2.299 local terms energy: -313.754345 where: bonds (distance) C4'-P energy: -63.997 bonds (distance) P-C4' energy: -67.667 flat angles C4'-P-C4' energy: -66.711 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -71.895 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1198.298843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.298843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.861743 (E_RNA) where: Base-Base interactions energy: -861.709 where: short stacking energy: -368.862 Base-Backbone interact. energy: 1.642 local terms energy: -338.794918 where: bonds (distance) C4'-P energy: -63.779 bonds (distance) P-C4' energy: -62.776 flat angles C4'-P-C4' energy: -71.195 flat angles P-C4'-P energy: -45.475 tors. eta vs tors. theta energy: -95.571 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1140.357301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.357301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.947387 (E_RNA) where: Base-Base interactions energy: -789.920 where: short stacking energy: -345.148 Base-Backbone interact. energy: 1.191 local terms energy: -353.219142 where: bonds (distance) C4'-P energy: -67.166 bonds (distance) P-C4' energy: -70.906 flat angles C4'-P-C4' energy: -72.316 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -96.182 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1598.176100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.176100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.582838 (E_RNA) where: Base-Base interactions energy: -1129.566 where: short stacking energy: -502.617 Base-Backbone interact. energy: -1.488 local terms energy: -468.529307 where: bonds (distance) C4'-P energy: -81.351 bonds (distance) P-C4' energy: -72.573 flat angles C4'-P-C4' energy: -97.124 flat angles P-C4'-P energy: -67.060 tors. eta vs tors. theta energy: -150.421 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1557.483985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.483985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.847420 (E_RNA) where: Base-Base interactions energy: -1110.204 where: short stacking energy: -473.237 Base-Backbone interact. energy: 0.220 local terms energy: -447.862782 where: bonds (distance) C4'-P energy: -84.800 bonds (distance) P-C4' energy: -74.932 flat angles C4'-P-C4' energy: -85.926 flat angles P-C4'-P energy: -64.333 tors. eta vs tors. theta energy: -137.872 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1550.921471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.921471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.145944 (E_RNA) where: Base-Base interactions energy: -1095.966 where: short stacking energy: -495.313 Base-Backbone interact. energy: -1.141 local terms energy: -455.039298 where: bonds (distance) C4'-P energy: -84.334 bonds (distance) P-C4' energy: -66.658 flat angles C4'-P-C4' energy: -92.596 flat angles P-C4'-P energy: -64.397 tors. eta vs tors. theta energy: -147.054 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1468.792958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.792958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.125342 (E_RNA) where: Base-Base interactions energy: -1034.662 where: short stacking energy: -446.707 Base-Backbone interact. energy: 0.368 local terms energy: -435.831580 where: bonds (distance) C4'-P energy: -75.802 bonds (distance) P-C4' energy: -67.342 flat angles C4'-P-C4' energy: -97.533 flat angles P-C4'-P energy: -61.700 tors. eta vs tors. theta energy: -133.454 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1483.813508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.813508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.557664 (E_RNA) where: Base-Base interactions energy: -1058.838 where: short stacking energy: -460.186 Base-Backbone interact. energy: 0.499 local terms energy: -426.218739 where: bonds (distance) C4'-P energy: -62.678 bonds (distance) P-C4' energy: -72.190 flat angles C4'-P-C4' energy: -87.527 flat angles P-C4'-P energy: -68.791 tors. eta vs tors. theta energy: -135.033 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1453.900556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.900556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.914610 (E_RNA) where: Base-Base interactions energy: -1007.373 where: short stacking energy: -445.074 Base-Backbone interact. energy: -2.088 local terms energy: -446.452910 where: bonds (distance) C4'-P energy: -79.986 bonds (distance) P-C4' energy: -75.069 flat angles C4'-P-C4' energy: -85.585 flat angles P-C4'-P energy: -66.469 tors. eta vs tors. theta energy: -139.344 Dist. restrs. and SS energy: 2.014 (S_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: -1368.494257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.494257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.820628 (E_RNA) where: Base-Base interactions energy: -971.187 where: short stacking energy: -426.458 Base-Backbone interact. energy: -1.218 local terms energy: -400.415482 where: bonds (distance) C4'-P energy: -68.047 bonds (distance) P-C4' energy: -74.570 flat angles C4'-P-C4' energy: -90.907 flat angles P-C4'-P energy: -48.202 tors. eta vs tors. theta energy: -118.689 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1219.389631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.389631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.300449 (E_RNA) where: Base-Base interactions energy: -868.473 where: short stacking energy: -377.901 Base-Backbone interact. energy: -0.760 local terms energy: -351.067974 where: bonds (distance) C4'-P energy: -66.383 bonds (distance) P-C4' energy: -58.656 flat angles C4'-P-C4' energy: -82.600 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -101.415 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1095.503472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.503472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.698652 (E_RNA) where: Base-Base interactions energy: -765.895 where: short stacking energy: -317.566 Base-Backbone interact. energy: 4.180 local terms energy: -334.983334 where: bonds (distance) C4'-P energy: -69.949 bonds (distance) P-C4' energy: -63.744 flat angles C4'-P-C4' energy: -70.748 flat angles P-C4'-P energy: -48.293 tors. eta vs tors. theta energy: -82.248 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1121.665731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.665731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.923321 (E_RNA) where: Base-Base interactions energy: -767.065 where: short stacking energy: -350.445 Base-Backbone interact. energy: 1.740 local terms energy: -357.597804 where: bonds (distance) C4'-P energy: -68.901 bonds (distance) P-C4' energy: -62.054 flat angles C4'-P-C4' energy: -80.364 flat angles P-C4'-P energy: -47.674 tors. eta vs tors. theta energy: -98.605 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1606.805224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.805224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.623049 (E_RNA) where: Base-Base interactions energy: -1119.665 where: short stacking energy: -489.224 Base-Backbone interact. energy: -0.355 local terms energy: -487.603212 where: bonds (distance) C4'-P energy: -96.069 bonds (distance) P-C4' energy: -73.106 flat angles C4'-P-C4' energy: -97.028 flat angles P-C4'-P energy: -74.068 tors. eta vs tors. theta energy: -147.332 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1532.576869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.576869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.531530 (E_RNA) where: Base-Base interactions energy: -1076.027 where: short stacking energy: -477.337 Base-Backbone interact. energy: -0.302 local terms energy: -457.202876 where: bonds (distance) C4'-P energy: -79.042 bonds (distance) P-C4' energy: -76.723 flat angles C4'-P-C4' energy: -99.235 flat angles P-C4'-P energy: -56.427 tors. eta vs tors. theta energy: -145.776 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1515.937895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.937895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.818129 (E_RNA) where: Base-Base interactions energy: -1059.313 where: short stacking energy: -446.557 Base-Backbone interact. energy: -0.636 local terms energy: -457.869246 where: bonds (distance) C4'-P energy: -74.144 bonds (distance) P-C4' energy: -80.286 flat angles C4'-P-C4' energy: -92.231 flat angles P-C4'-P energy: -67.632 tors. eta vs tors. theta energy: -143.576 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1444.258144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.258144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.367738 (E_RNA) where: Base-Base interactions energy: -1025.281 where: short stacking energy: -449.918 Base-Backbone interact. energy: -0.163 local terms energy: -420.923324 where: bonds (distance) C4'-P energy: -77.404 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -85.247 flat angles P-C4'-P energy: -64.028 tors. eta vs tors. theta energy: -140.348 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1512.635740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.635740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.130363 (E_RNA) where: Base-Base interactions energy: -1086.139 where: short stacking energy: -472.730 Base-Backbone interact. energy: -1.341 local terms energy: -426.650275 where: bonds (distance) C4'-P energy: -62.390 bonds (distance) P-C4' energy: -75.426 flat angles C4'-P-C4' energy: -87.168 flat angles P-C4'-P energy: -54.182 tors. eta vs tors. theta energy: -147.484 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1420.841327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.841327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.392221 (E_RNA) where: Base-Base interactions energy: -995.510 where: short stacking energy: -443.053 Base-Backbone interact. energy: -2.087 local terms energy: -423.794697 where: bonds (distance) C4'-P energy: -65.350 bonds (distance) P-C4' energy: -78.837 flat angles C4'-P-C4' energy: -86.276 flat angles P-C4'-P energy: -63.732 tors. eta vs tors. theta energy: -129.599 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1389.004875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.004875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.398368 (E_RNA) where: Base-Base interactions energy: -1003.851 where: short stacking energy: -417.432 Base-Backbone interact. energy: -0.610 local terms energy: -385.937672 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -65.359 flat angles C4'-P-C4' energy: -79.444 flat angles P-C4'-P energy: -57.165 tors. eta vs tors. theta energy: -126.698 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1233.567847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.567847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.267998 (E_RNA) where: Base-Base interactions energy: -848.318 where: short stacking energy: -362.412 Base-Backbone interact. energy: -0.548 local terms energy: -385.401936 where: bonds (distance) C4'-P energy: -76.281 bonds (distance) P-C4' energy: -66.885 flat angles C4'-P-C4' energy: -83.504 flat angles P-C4'-P energy: -55.151 tors. eta vs tors. theta energy: -103.581 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1160.362140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.362140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.550117 (E_RNA) where: Base-Base interactions energy: -825.147 where: short stacking energy: -349.782 Base-Backbone interact. energy: -2.653 local terms energy: -333.749485 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -57.159 flat angles C4'-P-C4' energy: -84.855 flat angles P-C4'-P energy: -44.195 tors. eta vs tors. theta energy: -93.218 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1107.027849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.027849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.382177 (E_RNA) where: Base-Base interactions energy: -779.224 where: short stacking energy: -335.071 Base-Backbone interact. energy: -1.295 local terms energy: -328.862270 where: bonds (distance) C4'-P energy: -67.204 bonds (distance) P-C4' energy: -72.651 flat angles C4'-P-C4' energy: -61.851 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -87.637 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1608.578302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.578302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.465833 (E_RNA) where: Base-Base interactions energy: -1141.694 where: short stacking energy: -504.800 Base-Backbone interact. energy: -0.622 local terms energy: -467.149098 where: bonds (distance) C4'-P energy: -87.392 bonds (distance) P-C4' energy: -69.472 flat angles C4'-P-C4' energy: -99.951 flat angles P-C4'-P energy: -65.995 tors. eta vs tors. theta energy: -144.338 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1559.219435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.219435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.014141 (E_RNA) where: Base-Base interactions energy: -1096.067 where: short stacking energy: -480.806 Base-Backbone interact. energy: -1.782 local terms energy: -462.164783 where: bonds (distance) C4'-P energy: -78.393 bonds (distance) P-C4' energy: -77.761 flat angles C4'-P-C4' energy: -93.098 flat angles P-C4'-P energy: -70.859 tors. eta vs tors. theta energy: -142.054 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1537.390562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.390562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.488985 (E_RNA) where: Base-Base interactions energy: -1084.767 where: short stacking energy: -483.762 Base-Backbone interact. energy: 0.224 local terms energy: -453.945398 where: bonds (distance) C4'-P energy: -76.595 bonds (distance) P-C4' energy: -79.571 flat angles C4'-P-C4' energy: -96.155 flat angles P-C4'-P energy: -57.274 tors. eta vs tors. theta energy: -144.351 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1525.620349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.620349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.638541 (E_RNA) where: Base-Base interactions energy: -1114.976 where: short stacking energy: -469.985 Base-Backbone interact. energy: -0.878 local terms energy: -410.784883 where: bonds (distance) C4'-P energy: -64.569 bonds (distance) P-C4' energy: -63.234 flat angles C4'-P-C4' energy: -88.223 flat angles P-C4'-P energy: -56.999 tors. eta vs tors. theta energy: -137.760 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1424.660375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.660375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.679599 (E_RNA) where: Base-Base interactions energy: -1013.730 where: short stacking energy: -434.865 Base-Backbone interact. energy: -0.301 local terms energy: -411.648887 where: bonds (distance) C4'-P energy: -70.336 bonds (distance) P-C4' energy: -64.941 flat angles C4'-P-C4' energy: -90.181 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -138.456 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1440.343881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.343881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.086913 (E_RNA) where: Base-Base interactions energy: -1027.085 where: short stacking energy: -442.173 Base-Backbone interact. energy: -1.016 local terms energy: -412.985726 where: bonds (distance) C4'-P energy: -67.671 bonds (distance) P-C4' energy: -72.358 flat angles C4'-P-C4' energy: -84.731 flat angles P-C4'-P energy: -55.505 tors. eta vs tors. theta energy: -132.722 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1433.614470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.614470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.029274 (E_RNA) where: Base-Base interactions energy: -1042.283 where: short stacking energy: -445.265 Base-Backbone interact. energy: 0.342 local terms energy: -393.087764 where: bonds (distance) C4'-P energy: -63.999 bonds (distance) P-C4' energy: -65.005 flat angles C4'-P-C4' energy: -80.631 flat angles P-C4'-P energy: -55.572 tors. eta vs tors. theta energy: -127.880 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1237.170908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.170908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.684483 (E_RNA) where: Base-Base interactions energy: -853.238 where: short stacking energy: -368.687 Base-Backbone interact. energy: -1.776 local terms energy: -382.669657 where: bonds (distance) C4'-P energy: -70.296 bonds (distance) P-C4' energy: -75.306 flat angles C4'-P-C4' energy: -85.000 flat angles P-C4'-P energy: -61.326 tors. eta vs tors. theta energy: -90.741 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1159.005663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.005663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.210334 (E_RNA) where: Base-Base interactions energy: -809.559 where: short stacking energy: -352.631 Base-Backbone interact. energy: -2.997 local terms energy: -347.654971 where: bonds (distance) C4'-P energy: -66.243 bonds (distance) P-C4' energy: -73.608 flat angles C4'-P-C4' energy: -75.229 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -90.847 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1119.962452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.962452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.130709 (E_RNA) where: Base-Base interactions energy: -791.152 where: short stacking energy: -352.357 Base-Backbone interact. energy: -0.385 local terms energy: -328.593317 where: bonds (distance) C4'-P energy: -60.177 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -75.065 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -95.915 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1622.734662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.734662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.126614 (E_RNA) where: Base-Base interactions energy: -1155.274 where: short stacking energy: -511.754 Base-Backbone interact. energy: -0.532 local terms energy: -468.320929 where: bonds (distance) C4'-P energy: -80.065 bonds (distance) P-C4' energy: -71.818 flat angles C4'-P-C4' energy: -99.273 flat angles P-C4'-P energy: -63.713 tors. eta vs tors. theta energy: -153.453 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1560.340551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.340551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.748828 (E_RNA) where: Base-Base interactions energy: -1101.793 where: short stacking energy: -480.483 Base-Backbone interact. energy: -2.018 local terms energy: -458.937102 where: bonds (distance) C4'-P energy: -69.384 bonds (distance) P-C4' energy: -77.757 flat angles C4'-P-C4' energy: -93.462 flat angles P-C4'-P energy: -73.543 tors. eta vs tors. theta energy: -144.792 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1559.585157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.585157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.344864 (E_RNA) where: Base-Base interactions energy: -1097.866 where: short stacking energy: -485.287 Base-Backbone interact. energy: -0.296 local terms energy: -463.182732 where: bonds (distance) C4'-P energy: -75.250 bonds (distance) P-C4' energy: -81.938 flat angles C4'-P-C4' energy: -96.674 flat angles P-C4'-P energy: -66.895 tors. eta vs tors. theta energy: -142.425 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1499.657166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.657166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.123883 (E_RNA) where: Base-Base interactions energy: -1072.299 where: short stacking energy: -452.938 Base-Backbone interact. energy: -0.875 local terms energy: -427.949850 where: bonds (distance) C4'-P energy: -74.138 bonds (distance) P-C4' energy: -66.503 flat angles C4'-P-C4' energy: -86.985 flat angles P-C4'-P energy: -63.857 tors. eta vs tors. theta energy: -136.467 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1488.398242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.398242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.307593 (E_RNA) where: Base-Base interactions energy: -1055.413 where: short stacking energy: -459.387 Base-Backbone interact. energy: -2.005 local terms energy: -432.889560 where: bonds (distance) C4'-P energy: -73.285 bonds (distance) P-C4' energy: -61.095 flat angles C4'-P-C4' energy: -89.800 flat angles P-C4'-P energy: -68.761 tors. eta vs tors. theta energy: -139.949 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1364.591371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.591371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.922069 (E_RNA) where: Base-Base interactions energy: -971.738 where: short stacking energy: -410.695 Base-Backbone interact. energy: -0.901 local terms energy: -393.282673 where: bonds (distance) C4'-P energy: -71.591 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -78.345 flat angles P-C4'-P energy: -54.468 tors. eta vs tors. theta energy: -124.619 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1386.259861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.259861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.672256 (E_RNA) where: Base-Base interactions energy: -971.974 where: short stacking energy: -419.198 Base-Backbone interact. energy: 0.569 local terms energy: -416.267345 where: bonds (distance) C4'-P energy: -69.906 bonds (distance) P-C4' energy: -71.727 flat angles C4'-P-C4' energy: -83.458 flat angles P-C4'-P energy: -58.691 tors. eta vs tors. theta energy: -132.485 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1231.398128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.398128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.389527 (E_RNA) where: Base-Base interactions energy: -866.999 where: short stacking energy: -374.404 Base-Backbone interact. energy: 4.810 local terms energy: -371.201056 where: bonds (distance) C4'-P energy: -71.910 bonds (distance) P-C4' energy: -73.744 flat angles C4'-P-C4' energy: -76.717 flat angles P-C4'-P energy: -49.085 tors. eta vs tors. theta energy: -99.746 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1140.915059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.915059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.409719 (E_RNA) where: Base-Base interactions energy: -780.788 where: short stacking energy: -331.786 Base-Backbone interact. energy: 0.792 local terms energy: -361.413416 where: bonds (distance) C4'-P energy: -62.944 bonds (distance) P-C4' energy: -67.197 flat angles C4'-P-C4' energy: -83.194 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -101.497 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1128.293508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.293508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.578907 (E_RNA) where: Base-Base interactions energy: -796.909 where: short stacking energy: -326.587 Base-Backbone interact. energy: -1.397 local terms energy: -335.272342 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -71.780 flat angles C4'-P-C4' energy: -68.965 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -89.854 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1598.708009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.708009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.144530 (E_RNA) where: Base-Base interactions energy: -1141.759 where: short stacking energy: -495.539 Base-Backbone interact. energy: -1.689 local terms energy: -456.696681 where: bonds (distance) C4'-P energy: -78.015 bonds (distance) P-C4' energy: -69.354 flat angles C4'-P-C4' energy: -94.663 flat angles P-C4'-P energy: -68.968 tors. eta vs tors. theta energy: -145.696 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1573.052523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.052523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.264778 (E_RNA) where: Base-Base interactions energy: -1113.542 where: short stacking energy: -475.562 Base-Backbone interact. energy: -1.360 local terms energy: -460.363354 where: bonds (distance) C4'-P energy: -81.989 bonds (distance) P-C4' energy: -82.202 flat angles C4'-P-C4' energy: -89.773 flat angles P-C4'-P energy: -65.804 tors. eta vs tors. theta energy: -140.596 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1557.486646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.486646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.026131 (E_RNA) where: Base-Base interactions energy: -1110.804 where: short stacking energy: -480.844 Base-Backbone interact. energy: -0.581 local terms energy: -446.640990 where: bonds (distance) C4'-P energy: -74.841 bonds (distance) P-C4' energy: -70.448 flat angles C4'-P-C4' energy: -96.132 flat angles P-C4'-P energy: -60.527 tors. eta vs tors. theta energy: -144.693 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1523.241169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.241169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.745804 (E_RNA) where: Base-Base interactions energy: -1070.268 where: short stacking energy: -476.150 Base-Backbone interact. energy: 0.330 local terms energy: -455.807785 where: bonds (distance) C4'-P energy: -75.997 bonds (distance) P-C4' energy: -87.321 flat angles C4'-P-C4' energy: -95.352 flat angles P-C4'-P energy: -55.602 tors. eta vs tors. theta energy: -141.536 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1493.118350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.118350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.369727 (E_RNA) where: Base-Base interactions energy: -1073.081 where: short stacking energy: -455.216 Base-Backbone interact. energy: -0.451 local terms energy: -420.837727 where: bonds (distance) C4'-P energy: -69.442 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -92.991 flat angles P-C4'-P energy: -62.569 tors. eta vs tors. theta energy: -141.196 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1408.603238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.603238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.290504 (E_RNA) where: Base-Base interactions energy: -1007.172 where: short stacking energy: -454.652 Base-Backbone interact. energy: -0.541 local terms energy: -401.577777 where: bonds (distance) C4'-P energy: -65.501 bonds (distance) P-C4' energy: -68.830 flat angles C4'-P-C4' energy: -88.167 flat angles P-C4'-P energy: -52.017 tors. eta vs tors. theta energy: -127.063 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1326.013547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.013547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.795073 (E_RNA) where: Base-Base interactions energy: -956.228 where: short stacking energy: -406.248 Base-Backbone interact. energy: -0.676 local terms energy: -370.890657 where: bonds (distance) C4'-P energy: -60.227 bonds (distance) P-C4' energy: -68.474 flat angles C4'-P-C4' energy: -77.001 flat angles P-C4'-P energy: -58.581 tors. eta vs tors. theta energy: -106.608 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1227.101232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.101232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.917654 (E_RNA) where: Base-Base interactions energy: -866.126 where: short stacking energy: -363.444 Base-Backbone interact. energy: -0.546 local terms energy: -361.244924 where: bonds (distance) C4'-P energy: -72.998 bonds (distance) P-C4' energy: -62.008 flat angles C4'-P-C4' energy: -78.350 flat angles P-C4'-P energy: -48.405 tors. eta vs tors. theta energy: -99.485 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1146.460496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.460496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.744987 (E_RNA) where: Base-Base interactions energy: -811.599 where: short stacking energy: -346.879 Base-Backbone interact. energy: 1.821 local terms energy: -337.967323 where: bonds (distance) C4'-P energy: -73.757 bonds (distance) P-C4' energy: -59.752 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -94.725 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1142.881675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.881675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.394171 (E_RNA) where: Base-Base interactions energy: -796.425 where: short stacking energy: -346.349 Base-Backbone interact. energy: -0.568 local terms energy: -348.400988 where: bonds (distance) C4'-P energy: -60.052 bonds (distance) P-C4' energy: -69.191 flat angles C4'-P-C4' energy: -82.038 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -96.946 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1605.043882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.043882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.015981 (E_RNA) where: Base-Base interactions energy: -1138.249 where: short stacking energy: -499.861 Base-Backbone interact. energy: -0.093 local terms energy: -467.674195 where: bonds (distance) C4'-P energy: -74.637 bonds (distance) P-C4' energy: -78.335 flat angles C4'-P-C4' energy: -96.654 flat angles P-C4'-P energy: -72.607 tors. eta vs tors. theta energy: -145.441 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1571.178128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.178128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.070922 (E_RNA) where: Base-Base interactions energy: -1095.216 where: short stacking energy: -481.910 Base-Backbone interact. energy: -2.066 local terms energy: -474.788682 where: bonds (distance) C4'-P energy: -80.115 bonds (distance) P-C4' energy: -76.085 flat angles C4'-P-C4' energy: -98.358 flat angles P-C4'-P energy: -73.361 tors. eta vs tors. theta energy: -146.869 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1553.415975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.415975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.347837 (E_RNA) where: Base-Base interactions energy: -1111.232 where: short stacking energy: -480.967 Base-Backbone interact. energy: -0.884 local terms energy: -442.230929 where: bonds (distance) C4'-P energy: -68.434 bonds (distance) P-C4' energy: -77.788 flat angles C4'-P-C4' energy: -88.571 flat angles P-C4'-P energy: -56.967 tors. eta vs tors. theta energy: -150.470 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1520.231613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.231613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.001855 (E_RNA) where: Base-Base interactions energy: -1081.176 where: short stacking energy: -476.956 Base-Backbone interact. energy: -0.605 local terms energy: -440.221687 where: bonds (distance) C4'-P energy: -75.348 bonds (distance) P-C4' energy: -69.500 flat angles C4'-P-C4' energy: -88.623 flat angles P-C4'-P energy: -67.264 tors. eta vs tors. theta energy: -139.486 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1452.129496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.129496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.946769 (E_RNA) where: Base-Base interactions energy: -1016.915 where: short stacking energy: -425.131 Base-Backbone interact. energy: -1.497 local terms energy: -434.534794 where: bonds (distance) C4'-P energy: -78.326 bonds (distance) P-C4' energy: -56.410 flat angles C4'-P-C4' energy: -88.885 flat angles P-C4'-P energy: -72.399 tors. eta vs tors. theta energy: -138.516 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1498.567506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.567506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.751568 (E_RNA) where: Base-Base interactions energy: -1066.269 where: short stacking energy: -465.312 Base-Backbone interact. energy: -0.940 local terms energy: -433.542747 where: bonds (distance) C4'-P energy: -68.372 bonds (distance) P-C4' energy: -74.959 flat angles C4'-P-C4' energy: -92.928 flat angles P-C4'-P energy: -59.536 tors. eta vs tors. theta energy: -137.748 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1370.195649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.195649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.232201 (E_RNA) where: Base-Base interactions energy: -964.201 where: short stacking energy: -424.514 Base-Backbone interact. energy: -0.256 local terms energy: -406.774909 where: bonds (distance) C4'-P energy: -73.509 bonds (distance) P-C4' energy: -69.250 flat angles C4'-P-C4' energy: -80.092 flat angles P-C4'-P energy: -57.787 tors. eta vs tors. theta energy: -126.138 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1193.698128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.698128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.421428 (E_RNA) where: Base-Base interactions energy: -851.394 where: short stacking energy: -363.487 Base-Backbone interact. energy: 1.076 local terms energy: -345.103407 where: bonds (distance) C4'-P energy: -66.813 bonds (distance) P-C4' energy: -66.080 flat angles C4'-P-C4' energy: -78.949 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -100.392 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1108.384305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.384305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.995185 (E_RNA) where: Base-Base interactions energy: -777.608 where: short stacking energy: -324.892 Base-Backbone interact. energy: -1.977 local terms energy: -330.410120 where: bonds (distance) C4'-P energy: -66.130 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -70.057 flat angles P-C4'-P energy: -46.617 tors. eta vs tors. theta energy: -82.695 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1131.893896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.893896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.474628 (E_RNA) where: Base-Base interactions energy: -819.693 where: short stacking energy: -345.504 Base-Backbone interact. energy: 3.462 local terms energy: -317.243255 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -60.888 flat angles C4'-P-C4' energy: -78.670 flat angles P-C4'-P energy: -45.904 tors. eta vs tors. theta energy: -92.492 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1605.753262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.753262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.031764 (E_RNA) where: Base-Base interactions energy: -1138.140 where: short stacking energy: -498.283 Base-Backbone interact. energy: -1.207 local terms energy: -466.685462 where: bonds (distance) C4'-P energy: -80.922 bonds (distance) P-C4' energy: -80.464 flat angles C4'-P-C4' energy: -96.379 flat angles P-C4'-P energy: -59.032 tors. eta vs tors. theta energy: -149.889 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1588.591537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.591537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.679345 (E_RNA) where: Base-Base interactions energy: -1117.271 where: short stacking energy: -490.738 Base-Backbone interact. energy: -2.464 local terms energy: -469.945038 where: bonds (distance) C4'-P energy: -78.615 bonds (distance) P-C4' energy: -81.940 flat angles C4'-P-C4' energy: -94.258 flat angles P-C4'-P energy: -66.316 tors. eta vs tors. theta energy: -148.816 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1539.262566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.262566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.273756 (E_RNA) where: Base-Base interactions energy: -1099.119 where: short stacking energy: -478.658 Base-Backbone interact. energy: -1.373 local terms energy: -440.782113 where: bonds (distance) C4'-P energy: -79.510 bonds (distance) P-C4' energy: -65.211 flat angles C4'-P-C4' energy: -80.506 flat angles P-C4'-P energy: -72.690 tors. eta vs tors. theta energy: -142.865 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1514.155481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.155481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.087510 (E_RNA) where: Base-Base interactions energy: -1082.148 where: short stacking energy: -468.355 Base-Backbone interact. energy: 0.204 local terms energy: -433.143348 where: bonds (distance) C4'-P energy: -78.751 bonds (distance) P-C4' energy: -71.815 flat angles C4'-P-C4' energy: -82.856 flat angles P-C4'-P energy: -59.448 tors. eta vs tors. theta energy: -140.274 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1398.864215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.864215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.540456 (E_RNA) where: Base-Base interactions energy: -980.687 where: short stacking energy: -440.763 Base-Backbone interact. energy: -1.079 local terms energy: -418.774115 where: bonds (distance) C4'-P energy: -67.701 bonds (distance) P-C4' energy: -71.326 flat angles C4'-P-C4' energy: -89.138 flat angles P-C4'-P energy: -68.087 tors. eta vs tors. theta energy: -122.522 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1451.807911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.807911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.838653 (E_RNA) where: Base-Base interactions energy: -1028.140 where: short stacking energy: -439.140 Base-Backbone interact. energy: -1.413 local terms energy: -424.285319 where: bonds (distance) C4'-P energy: -65.874 bonds (distance) P-C4' energy: -72.479 flat angles C4'-P-C4' energy: -91.884 flat angles P-C4'-P energy: -55.411 tors. eta vs tors. theta energy: -138.638 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1351.695962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.695962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.950264 (E_RNA) where: Base-Base interactions energy: -937.994 where: short stacking energy: -395.127 Base-Backbone interact. energy: -1.875 local terms energy: -413.081411 where: bonds (distance) C4'-P energy: -73.744 bonds (distance) P-C4' energy: -67.655 flat angles C4'-P-C4' energy: -89.399 flat angles P-C4'-P energy: -59.172 tors. eta vs tors. theta energy: -123.112 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1177.684353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.684353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.183868 (E_RNA) where: Base-Base interactions energy: -811.864 where: short stacking energy: -342.321 Base-Backbone interact. energy: -0.582 local terms energy: -366.738017 where: bonds (distance) C4'-P energy: -61.056 bonds (distance) P-C4' energy: -69.843 flat angles C4'-P-C4' energy: -77.384 flat angles P-C4'-P energy: -61.807 tors. eta vs tors. theta energy: -96.648 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1126.430600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.430600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.767023 (E_RNA) where: Base-Base interactions energy: -793.764 where: short stacking energy: -358.333 Base-Backbone interact. energy: 1.356 local terms energy: -335.358967 where: bonds (distance) C4'-P energy: -62.672 bonds (distance) P-C4' energy: -67.968 flat angles C4'-P-C4' energy: -78.125 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -92.074 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1137.289539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.289539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.411728 (E_RNA) where: Base-Base interactions energy: -798.252 where: short stacking energy: -346.763 Base-Backbone interact. energy: -1.273 local terms energy: -339.887008 where: bonds (distance) C4'-P energy: -57.408 bonds (distance) P-C4' energy: -78.637 flat angles C4'-P-C4' energy: -73.933 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -95.338 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1598.268606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.268606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.344163 (E_RNA) where: Base-Base interactions energy: -1122.421 where: short stacking energy: -485.625 Base-Backbone interact. energy: -0.572 local terms energy: -476.350682 where: bonds (distance) C4'-P energy: -81.256 bonds (distance) P-C4' energy: -83.919 flat angles C4'-P-C4' energy: -101.015 flat angles P-C4'-P energy: -63.746 tors. eta vs tors. theta energy: -146.414 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1557.395813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.395813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.435718 (E_RNA) where: Base-Base interactions energy: -1110.129 where: short stacking energy: -465.834 Base-Backbone interact. energy: -0.348 local terms energy: -447.959051 where: bonds (distance) C4'-P energy: -76.509 bonds (distance) P-C4' energy: -74.576 flat angles C4'-P-C4' energy: -93.357 flat angles P-C4'-P energy: -65.324 tors. eta vs tors. theta energy: -138.193 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1509.449071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.449071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.957034 (E_RNA) where: Base-Base interactions energy: -1075.174 where: short stacking energy: -467.747 Base-Backbone interact. energy: -2.207 local terms energy: -433.575527 where: bonds (distance) C4'-P energy: -72.390 bonds (distance) P-C4' energy: -77.299 flat angles C4'-P-C4' energy: -85.563 flat angles P-C4'-P energy: -60.192 tors. eta vs tors. theta energy: -138.131 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1540.630925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.630925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.113815 (E_RNA) where: Base-Base interactions energy: -1104.603 where: short stacking energy: -462.302 Base-Backbone interact. energy: 0.265 local terms energy: -436.775558 where: bonds (distance) C4'-P energy: -69.622 bonds (distance) P-C4' energy: -70.689 flat angles C4'-P-C4' energy: -88.366 flat angles P-C4'-P energy: -65.430 tors. eta vs tors. theta energy: -142.669 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1487.032614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.032614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.515860 (E_RNA) where: Base-Base interactions energy: -1056.655 where: short stacking energy: -450.359 Base-Backbone interact. energy: -0.496 local terms energy: -430.364673 where: bonds (distance) C4'-P energy: -68.290 bonds (distance) P-C4' energy: -79.588 flat angles C4'-P-C4' energy: -95.588 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: -136.424 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1373.997849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.997849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.311757 (E_RNA) where: Base-Base interactions energy: -988.783 where: short stacking energy: -433.046 Base-Backbone interact. energy: -0.887 local terms energy: -384.642099 where: bonds (distance) C4'-P energy: -72.054 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -74.552 flat angles P-C4'-P energy: -50.192 tors. eta vs tors. theta energy: -123.829 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1377.086738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.086738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.012986 (E_RNA) where: Base-Base interactions energy: -970.741 where: short stacking energy: -428.788 Base-Backbone interact. energy: -0.761 local terms energy: -406.511542 where: bonds (distance) C4'-P energy: -63.326 bonds (distance) P-C4' energy: -72.162 flat angles C4'-P-C4' energy: -85.961 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -133.370 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1173.005277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.005277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.952860 (E_RNA) where: Base-Base interactions energy: -794.332 where: short stacking energy: -334.620 Base-Backbone interact. energy: 2.397 local terms energy: -383.018387 where: bonds (distance) C4'-P energy: -70.688 bonds (distance) P-C4' energy: -80.381 flat angles C4'-P-C4' energy: -80.042 flat angles P-C4'-P energy: -53.932 tors. eta vs tors. theta energy: -97.976 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1224.699069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.699069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.099350 (E_RNA) where: Base-Base interactions energy: -848.542 where: short stacking energy: -369.127 Base-Backbone interact. energy: -1.531 local terms energy: -376.025970 where: bonds (distance) C4'-P energy: -67.775 bonds (distance) P-C4' energy: -79.484 flat angles C4'-P-C4' energy: -70.419 flat angles P-C4'-P energy: -52.831 tors. eta vs tors. theta energy: -105.517 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1112.898062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.898062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.440623 (E_RNA) where: Base-Base interactions energy: -789.276 where: short stacking energy: -342.760 Base-Backbone interact. energy: 0.372 local terms energy: -325.536523 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -76.202 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -99.718 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1596.633795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.633795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.729720 (E_RNA) where: Base-Base interactions energy: -1138.617 where: short stacking energy: -500.984 Base-Backbone interact. energy: -0.766 local terms energy: -458.346482 where: bonds (distance) C4'-P energy: -82.746 bonds (distance) P-C4' energy: -77.857 flat angles C4'-P-C4' energy: -91.538 flat angles P-C4'-P energy: -62.452 tors. eta vs tors. theta energy: -143.753 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1563.784324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.784324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.671845 (E_RNA) where: Base-Base interactions energy: -1115.530 where: short stacking energy: -482.710 Base-Backbone interact. energy: -0.049 local terms energy: -449.092547 where: bonds (distance) C4'-P energy: -82.597 bonds (distance) P-C4' energy: -80.143 flat angles C4'-P-C4' energy: -85.525 flat angles P-C4'-P energy: -59.642 tors. eta vs tors. theta energy: -141.186 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1563.715817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.715817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.941126 (E_RNA) where: Base-Base interactions energy: -1096.713 where: short stacking energy: -487.425 Base-Backbone interact. energy: -0.923 local terms energy: -468.304988 where: bonds (distance) C4'-P energy: -76.375 bonds (distance) P-C4' energy: -82.875 flat angles C4'-P-C4' energy: -93.276 flat angles P-C4'-P energy: -68.500 tors. eta vs tors. theta energy: -147.280 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1514.517497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.517497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.575070 (E_RNA) where: Base-Base interactions energy: -1079.896 where: short stacking energy: -468.832 Base-Backbone interact. energy: -0.093 local terms energy: -436.586052 where: bonds (distance) C4'-P energy: -61.251 bonds (distance) P-C4' energy: -73.337 flat angles C4'-P-C4' energy: -100.781 flat angles P-C4'-P energy: -64.406 tors. eta vs tors. theta energy: -136.810 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1475.139730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.139730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.006775 (E_RNA) where: Base-Base interactions energy: -1052.702 where: short stacking energy: -445.358 Base-Backbone interact. energy: -1.012 local terms energy: -423.293207 where: bonds (distance) C4'-P energy: -73.328 bonds (distance) P-C4' energy: -67.508 flat angles C4'-P-C4' energy: -86.283 flat angles P-C4'-P energy: -61.796 tors. eta vs tors. theta energy: -134.379 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1412.630581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.630581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.051005 (E_RNA) where: Base-Base interactions energy: -1029.767 where: short stacking energy: -433.053 Base-Backbone interact. energy: 1.882 local terms energy: -386.165948 where: bonds (distance) C4'-P energy: -76.065 bonds (distance) P-C4' energy: -63.212 flat angles C4'-P-C4' energy: -71.082 flat angles P-C4'-P energy: -49.491 tors. eta vs tors. theta energy: -126.316 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1363.554364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.554364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.831367 (E_RNA) where: Base-Base interactions energy: -956.624 where: short stacking energy: -420.956 Base-Backbone interact. energy: -0.372 local terms energy: -407.835970 where: bonds (distance) C4'-P energy: -66.576 bonds (distance) P-C4' energy: -69.668 flat angles C4'-P-C4' energy: -88.655 flat angles P-C4'-P energy: -56.344 tors. eta vs tors. theta energy: -126.593 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1282.461220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.461220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.352414 (E_RNA) where: Base-Base interactions energy: -901.252 where: short stacking energy: -386.147 Base-Backbone interact. energy: -2.102 local terms energy: -380.998408 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -83.008 flat angles C4'-P-C4' energy: -88.917 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -107.007 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1141.158073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.158073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.350972 (E_RNA) where: Base-Base interactions energy: -809.450 where: short stacking energy: -351.690 Base-Backbone interact. energy: 3.031 local terms energy: -336.931765 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -66.575 flat angles C4'-P-C4' energy: -79.232 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -98.344 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1087.570102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.570102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.594231 (E_RNA) where: Base-Base interactions energy: -748.490 where: short stacking energy: -301.386 Base-Backbone interact. energy: 3.476 local terms energy: -343.580769 where: bonds (distance) C4'-P energy: -69.760 bonds (distance) P-C4' energy: -80.097 flat angles C4'-P-C4' energy: -70.328 flat angles P-C4'-P energy: -49.779 tors. eta vs tors. theta energy: -73.617 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1577.629173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.629173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.580655 (E_RNA) where: Base-Base interactions energy: -1108.115 where: short stacking energy: -484.158 Base-Backbone interact. energy: -0.664 local terms energy: -469.801083 where: bonds (distance) C4'-P energy: -80.146 bonds (distance) P-C4' energy: -83.013 flat angles C4'-P-C4' energy: -100.303 flat angles P-C4'-P energy: -64.316 tors. eta vs tors. theta energy: -142.023 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1585.120918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.120918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.113697 (E_RNA) where: Base-Base interactions energy: -1126.124 where: short stacking energy: -503.480 Base-Backbone interact. energy: -0.679 local terms energy: -460.310919 where: bonds (distance) C4'-P energy: -87.132 bonds (distance) P-C4' energy: -70.450 flat angles C4'-P-C4' energy: -93.078 flat angles P-C4'-P energy: -65.063 tors. eta vs tors. theta energy: -144.588 Dist. restrs. and SS energy: 1.993 (S_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: 312 Temperature: 1.000000 Total energy: -1553.592599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.592599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.741256 (E_RNA) where: Base-Base interactions energy: -1099.387 where: short stacking energy: -483.231 Base-Backbone interact. energy: -0.748 local terms energy: -455.605940 where: bonds (distance) C4'-P energy: -70.689 bonds (distance) P-C4' energy: -72.844 flat angles C4'-P-C4' energy: -98.123 flat angles P-C4'-P energy: -65.630 tors. eta vs tors. theta energy: -148.320 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1526.896511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.896511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.732515 (E_RNA) where: Base-Base interactions energy: -1086.808 where: short stacking energy: -461.811 Base-Backbone interact. energy: -0.915 local terms energy: -441.009177 where: bonds (distance) C4'-P energy: -67.823 bonds (distance) P-C4' energy: -71.048 flat angles C4'-P-C4' energy: -92.802 flat angles P-C4'-P energy: -68.840 tors. eta vs tors. theta energy: -140.496 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1471.423400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.423400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.003675 (E_RNA) where: Base-Base interactions energy: -1034.337 where: short stacking energy: -432.038 Base-Backbone interact. energy: 2.687 local terms energy: -440.353061 where: bonds (distance) C4'-P energy: -65.336 bonds (distance) P-C4' energy: -87.679 flat angles C4'-P-C4' energy: -84.293 flat angles P-C4'-P energy: -65.147 tors. eta vs tors. theta energy: -137.898 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1406.041401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.041401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.455049 (E_RNA) where: Base-Base interactions energy: -1006.242 where: short stacking energy: -437.156 Base-Backbone interact. energy: -2.091 local terms energy: -398.122030 where: bonds (distance) C4'-P energy: -64.190 bonds (distance) P-C4' energy: -64.344 flat angles C4'-P-C4' energy: -77.423 flat angles P-C4'-P energy: -62.601 tors. eta vs tors. theta energy: -129.563 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1349.042814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.042814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.401171 (E_RNA) where: Base-Base interactions energy: -939.262 where: short stacking energy: -416.889 Base-Backbone interact. energy: -1.058 local terms energy: -410.081627 where: bonds (distance) C4'-P energy: -79.499 bonds (distance) P-C4' energy: -70.579 flat angles C4'-P-C4' energy: -73.481 flat angles P-C4'-P energy: -58.296 tors. eta vs tors. theta energy: -128.227 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1350.912329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.912329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.251982 (E_RNA) where: Base-Base interactions energy: -999.613 where: short stacking energy: -420.458 Base-Backbone interact. energy: -0.976 local terms energy: -350.662329 where: bonds (distance) C4'-P energy: -59.793 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -78.071 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -109.435 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1128.809668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.809668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.432442 (E_RNA) where: Base-Base interactions energy: -782.652 where: short stacking energy: -343.359 Base-Backbone interact. energy: -1.083 local terms energy: -345.697129 where: bonds (distance) C4'-P energy: -61.517 bonds (distance) P-C4' energy: -72.707 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -59.599 tors. eta vs tors. theta energy: -82.537 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1141.777156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.777156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.307630 (E_RNA) where: Base-Base interactions energy: -821.200 where: short stacking energy: -341.325 Base-Backbone interact. energy: -0.748 local terms energy: -322.359616 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -69.579 flat angles C4'-P-C4' energy: -67.278 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -97.210 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1580.143492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.143492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.769153 (E_RNA) where: Base-Base interactions energy: -1126.113 where: short stacking energy: -488.258 Base-Backbone interact. energy: 0.330 local terms energy: -455.986297 where: bonds (distance) C4'-P energy: -78.586 bonds (distance) P-C4' energy: -70.015 flat angles C4'-P-C4' energy: -91.028 flat angles P-C4'-P energy: -69.812 tors. eta vs tors. theta energy: -146.544 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1575.612823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.612823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.775701 (E_RNA) where: Base-Base interactions energy: -1125.391 where: short stacking energy: -494.083 Base-Backbone interact. energy: -0.211 local terms energy: -451.174203 where: bonds (distance) C4'-P energy: -69.058 bonds (distance) P-C4' energy: -74.156 flat angles C4'-P-C4' energy: -89.803 flat angles P-C4'-P energy: -71.141 tors. eta vs tors. theta energy: -147.016 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1552.238540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.238540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.872708 (E_RNA) where: Base-Base interactions energy: -1114.051 where: short stacking energy: -497.091 Base-Backbone interact. energy: -1.934 local terms energy: -438.887645 where: bonds (distance) C4'-P energy: -61.276 bonds (distance) P-C4' energy: -75.726 flat angles C4'-P-C4' energy: -93.939 flat angles P-C4'-P energy: -65.918 tors. eta vs tors. theta energy: -142.029 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1501.026562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.026562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.928771 (E_RNA) where: Base-Base interactions energy: -1068.648 where: short stacking energy: -454.383 Base-Backbone interact. energy: -0.104 local terms energy: -434.176464 where: bonds (distance) C4'-P energy: -83.411 bonds (distance) P-C4' energy: -71.612 flat angles C4'-P-C4' energy: -87.464 flat angles P-C4'-P energy: -59.603 tors. eta vs tors. theta energy: -132.086 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1440.889685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.889685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.265111 (E_RNA) where: Base-Base interactions energy: -1016.821 where: short stacking energy: -431.169 Base-Backbone interact. energy: -0.404 local terms energy: -425.039570 where: bonds (distance) C4'-P energy: -83.321 bonds (distance) P-C4' energy: -74.747 flat angles C4'-P-C4' energy: -71.825 flat angles P-C4'-P energy: -60.290 tors. eta vs tors. theta energy: -134.858 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1428.296526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.296526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.887813 (E_RNA) where: Base-Base interactions energy: -1024.851 where: short stacking energy: -458.913 Base-Backbone interact. energy: -1.126 local terms energy: -404.910862 where: bonds (distance) C4'-P energy: -62.322 bonds (distance) P-C4' energy: -72.965 flat angles C4'-P-C4' energy: -78.743 flat angles P-C4'-P energy: -55.381 tors. eta vs tors. theta energy: -135.500 Dist. restrs. and SS energy: 2.591 (S_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: 313 Temperature: 1.200000 Total energy: -1416.501727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.501727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.440917 (E_RNA) where: Base-Base interactions energy: -1005.958 where: short stacking energy: -421.870 Base-Backbone interact. energy: 1.142 local terms energy: -412.624160 where: bonds (distance) C4'-P energy: -71.125 bonds (distance) P-C4' energy: -70.613 flat angles C4'-P-C4' energy: -87.611 flat angles P-C4'-P energy: -57.959 tors. eta vs tors. theta energy: -125.315 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1359.486069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.486069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.140264 (E_RNA) where: Base-Base interactions energy: -960.447 where: short stacking energy: -411.278 Base-Backbone interact. energy: -0.472 local terms energy: -400.221302 where: bonds (distance) C4'-P energy: -66.119 bonds (distance) P-C4' energy: -70.683 flat angles C4'-P-C4' energy: -85.552 flat angles P-C4'-P energy: -55.784 tors. eta vs tors. theta energy: -122.084 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1128.421327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.421327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.372297 (E_RNA) where: Base-Base interactions energy: -797.342 where: short stacking energy: -326.616 Base-Backbone interact. energy: 1.896 local terms energy: -333.926052 where: bonds (distance) C4'-P energy: -54.507 bonds (distance) P-C4' energy: -64.325 flat angles C4'-P-C4' energy: -67.757 flat angles P-C4'-P energy: -54.957 tors. eta vs tors. theta energy: -92.380 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1106.209150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.209150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.628210 (E_RNA) where: Base-Base interactions energy: -775.171 where: short stacking energy: -340.043 Base-Backbone interact. energy: -1.095 local terms energy: -331.362390 where: bonds (distance) C4'-P energy: -64.574 bonds (distance) P-C4' energy: -59.887 flat angles C4'-P-C4' energy: -71.914 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -91.591 Dist. restrs. and SS energy: 1.419 (S_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: 314 Temperature: 0.900000 Total energy: -1597.558528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.558528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.897065 (E_RNA) where: Base-Base interactions energy: -1117.912 where: short stacking energy: -495.550 Base-Backbone interact. energy: -0.325 local terms energy: -479.659724 where: bonds (distance) C4'-P energy: -78.961 bonds (distance) P-C4' energy: -84.774 flat angles C4'-P-C4' energy: -102.487 flat angles P-C4'-P energy: -62.905 tors. eta vs tors. theta energy: -150.533 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1564.286714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.286714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.925918 (E_RNA) where: Base-Base interactions energy: -1102.643 where: short stacking energy: -477.113 Base-Backbone interact. energy: -0.534 local terms energy: -461.749593 where: bonds (distance) C4'-P energy: -77.668 bonds (distance) P-C4' energy: -85.647 flat angles C4'-P-C4' energy: -93.891 flat angles P-C4'-P energy: -63.761 tors. eta vs tors. theta energy: -140.783 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1550.744857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.744857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.479996 (E_RNA) where: Base-Base interactions energy: -1100.309 where: short stacking energy: -478.673 Base-Backbone interact. energy: -0.338 local terms energy: -450.832823 where: bonds (distance) C4'-P energy: -71.939 bonds (distance) P-C4' energy: -86.157 flat angles C4'-P-C4' energy: -95.155 flat angles P-C4'-P energy: -55.447 tors. eta vs tors. theta energy: -142.134 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1533.793710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.793710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.218988 (E_RNA) where: Base-Base interactions energy: -1091.870 where: short stacking energy: -463.197 Base-Backbone interact. energy: -2.099 local terms energy: -441.249694 where: bonds (distance) C4'-P energy: -70.253 bonds (distance) P-C4' energy: -71.316 flat angles C4'-P-C4' energy: -89.450 flat angles P-C4'-P energy: -62.223 tors. eta vs tors. theta energy: -148.008 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1471.060831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.060831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.812666 (E_RNA) where: Base-Base interactions energy: -1045.116 where: short stacking energy: -449.940 Base-Backbone interact. energy: 1.640 local terms energy: -429.336943 where: bonds (distance) C4'-P energy: -65.862 bonds (distance) P-C4' energy: -76.398 flat angles C4'-P-C4' energy: -89.477 flat angles P-C4'-P energy: -57.320 tors. eta vs tors. theta energy: -140.280 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1401.647230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.647230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.397285 (E_RNA) where: Base-Base interactions energy: -989.728 where: short stacking energy: -415.540 Base-Backbone interact. energy: -1.165 local terms energy: -412.503989 where: bonds (distance) C4'-P energy: -74.558 bonds (distance) P-C4' energy: -75.430 flat angles C4'-P-C4' energy: -81.659 flat angles P-C4'-P energy: -58.943 tors. eta vs tors. theta energy: -121.914 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1347.513465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.513465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.472602 (E_RNA) where: Base-Base interactions energy: -960.748 where: short stacking energy: -401.819 Base-Backbone interact. energy: -1.884 local terms energy: -385.841499 where: bonds (distance) C4'-P energy: -72.230 bonds (distance) P-C4' energy: -67.753 flat angles C4'-P-C4' energy: -88.578 flat angles P-C4'-P energy: -45.009 tors. eta vs tors. theta energy: -112.272 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1318.115827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.115827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.339696 (E_RNA) where: Base-Base interactions energy: -924.607 where: short stacking energy: -400.145 Base-Backbone interact. energy: 0.872 local terms energy: -395.604224 where: bonds (distance) C4'-P energy: -70.554 bonds (distance) P-C4' energy: -76.666 flat angles C4'-P-C4' energy: -82.561 flat angles P-C4'-P energy: -53.934 tors. eta vs tors. theta energy: -111.889 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1142.975387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.975387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.193858 (E_RNA) where: Base-Base interactions energy: -807.421 where: short stacking energy: -334.467 Base-Backbone interact. energy: -2.092 local terms energy: -334.681087 where: bonds (distance) C4'-P energy: -70.076 bonds (distance) P-C4' energy: -63.080 flat angles C4'-P-C4' energy: -76.930 flat angles P-C4'-P energy: -46.105 tors. eta vs tors. theta energy: -78.491 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1073.144960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.144960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.184761 (E_RNA) where: Base-Base interactions energy: -755.019 where: short stacking energy: -306.890 Base-Backbone interact. energy: -1.440 local terms energy: -317.725717 where: bonds (distance) C4'-P energy: -58.994 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -78.124 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -75.366 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1604.636611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.636611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.841465 (E_RNA) where: Base-Base interactions energy: -1137.290 where: short stacking energy: -497.268 Base-Backbone interact. energy: 3.541 local terms energy: -472.092238 where: bonds (distance) C4'-P energy: -71.041 bonds (distance) P-C4' energy: -88.443 flat angles C4'-P-C4' energy: -93.420 flat angles P-C4'-P energy: -70.986 tors. eta vs tors. theta energy: -148.203 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1585.106587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.106587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.596359 (E_RNA) where: Base-Base interactions energy: -1120.995 where: short stacking energy: -503.070 Base-Backbone interact. energy: 0.023 local terms energy: -464.624749 where: bonds (distance) C4'-P energy: -74.230 bonds (distance) P-C4' energy: -87.620 flat angles C4'-P-C4' energy: -97.886 flat angles P-C4'-P energy: -58.171 tors. eta vs tors. theta energy: -146.719 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1570.451882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.451882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.881253 (E_RNA) where: Base-Base interactions energy: -1123.023 where: short stacking energy: -488.831 Base-Backbone interact. energy: -0.552 local terms energy: -448.305784 where: bonds (distance) C4'-P energy: -68.901 bonds (distance) P-C4' energy: -79.031 flat angles C4'-P-C4' energy: -93.532 flat angles P-C4'-P energy: -65.024 tors. eta vs tors. theta energy: -141.818 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1469.084029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.084029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.030972 (E_RNA) where: Base-Base interactions energy: -1043.400 where: short stacking energy: -456.090 Base-Backbone interact. energy: 0.822 local terms energy: -427.453344 where: bonds (distance) C4'-P energy: -68.652 bonds (distance) P-C4' energy: -72.308 flat angles C4'-P-C4' energy: -86.322 flat angles P-C4'-P energy: -64.757 tors. eta vs tors. theta energy: -135.415 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1464.717198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.717198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.190909 (E_RNA) where: Base-Base interactions energy: -1051.585 where: short stacking energy: -481.014 Base-Backbone interact. energy: -0.797 local terms energy: -413.808818 where: bonds (distance) C4'-P energy: -67.301 bonds (distance) P-C4' energy: -65.776 flat angles C4'-P-C4' energy: -80.464 flat angles P-C4'-P energy: -56.548 tors. eta vs tors. theta energy: -143.719 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1409.155028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.155028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.223206 (E_RNA) where: Base-Base interactions energy: -983.954 where: short stacking energy: -432.585 Base-Backbone interact. energy: -1.727 local terms energy: -424.542297 where: bonds (distance) C4'-P energy: -75.580 bonds (distance) P-C4' energy: -68.098 flat angles C4'-P-C4' energy: -85.906 flat angles P-C4'-P energy: -67.183 tors. eta vs tors. theta energy: -127.776 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1320.331705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.331705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.609365 (E_RNA) where: Base-Base interactions energy: -948.800 where: short stacking energy: -421.901 Base-Backbone interact. energy: -0.100 local terms energy: -372.709435 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -64.635 flat angles C4'-P-C4' energy: -90.212 flat angles P-C4'-P energy: -58.432 tors. eta vs tors. theta energy: -106.474 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1333.959874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.959874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.043504 (E_RNA) where: Base-Base interactions energy: -931.070 where: short stacking energy: -410.033 Base-Backbone interact. energy: -0.217 local terms energy: -403.756557 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -73.152 flat angles C4'-P-C4' energy: -87.494 flat angles P-C4'-P energy: -56.563 tors. eta vs tors. theta energy: -124.476 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1142.293560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.293560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.796592 (E_RNA) where: Base-Base interactions energy: -801.637 where: short stacking energy: -337.784 Base-Backbone interact. energy: 1.004 local terms energy: -343.163348 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -66.446 flat angles C4'-P-C4' energy: -80.196 flat angles P-C4'-P energy: -57.575 tors. eta vs tors. theta energy: -86.665 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1055.152526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.152526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.464643 (E_RNA) where: Base-Base interactions energy: -734.992 where: short stacking energy: -299.997 Base-Backbone interact. energy: -2.038 local terms energy: -319.434951 where: bonds (distance) C4'-P energy: -58.410 bonds (distance) P-C4' energy: -74.306 flat angles C4'-P-C4' energy: -65.809 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -79.199 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1614.240198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.240198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.562544 (E_RNA) where: Base-Base interactions energy: -1157.961 where: short stacking energy: -490.995 Base-Backbone interact. energy: 0.847 local terms energy: -457.448306 where: bonds (distance) C4'-P energy: -77.870 bonds (distance) P-C4' energy: -82.567 flat angles C4'-P-C4' energy: -92.485 flat angles P-C4'-P energy: -66.682 tors. eta vs tors. theta energy: -137.844 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1579.655846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.655846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.717948 (E_RNA) where: Base-Base interactions energy: -1126.161 where: short stacking energy: -496.281 Base-Backbone interact. energy: -0.678 local terms energy: -453.879443 where: bonds (distance) C4'-P energy: -69.817 bonds (distance) P-C4' energy: -74.306 flat angles C4'-P-C4' energy: -94.929 flat angles P-C4'-P energy: -70.537 tors. eta vs tors. theta energy: -144.289 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1552.471988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.471988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.907505 (E_RNA) where: Base-Base interactions energy: -1111.235 where: short stacking energy: -477.938 Base-Backbone interact. energy: -1.676 local terms energy: -439.996204 where: bonds (distance) C4'-P energy: -68.584 bonds (distance) P-C4' energy: -72.360 flat angles C4'-P-C4' energy: -87.927 flat angles P-C4'-P energy: -64.097 tors. eta vs tors. theta energy: -147.029 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1466.930282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.930282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.515298 (E_RNA) where: Base-Base interactions energy: -1037.552 where: short stacking energy: -462.548 Base-Backbone interact. energy: -0.610 local terms energy: -430.352723 where: bonds (distance) C4'-P energy: -76.691 bonds (distance) P-C4' energy: -72.745 flat angles C4'-P-C4' energy: -85.224 flat angles P-C4'-P energy: -58.637 tors. eta vs tors. theta energy: -137.056 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1508.648284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.648284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.513367 (E_RNA) where: Base-Base interactions energy: -1076.559 where: short stacking energy: -457.758 Base-Backbone interact. energy: -1.166 local terms energy: -431.788286 where: bonds (distance) C4'-P energy: -75.582 bonds (distance) P-C4' energy: -78.996 flat angles C4'-P-C4' energy: -86.024 flat angles P-C4'-P energy: -55.408 tors. eta vs tors. theta energy: -135.778 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1411.444996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.444996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.188633 (E_RNA) where: Base-Base interactions energy: -991.050 where: short stacking energy: -439.749 Base-Backbone interact. energy: -0.873 local terms energy: -420.265773 where: bonds (distance) C4'-P energy: -75.299 bonds (distance) P-C4' energy: -69.371 flat angles C4'-P-C4' energy: -84.347 flat angles P-C4'-P energy: -60.995 tors. eta vs tors. theta energy: -130.253 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1344.558297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.558297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.571232 (E_RNA) where: Base-Base interactions energy: -942.202 where: short stacking energy: -394.163 Base-Backbone interact. energy: -0.471 local terms energy: -402.898293 where: bonds (distance) C4'-P energy: -69.340 bonds (distance) P-C4' energy: -73.796 flat angles C4'-P-C4' energy: -87.824 flat angles P-C4'-P energy: -48.877 tors. eta vs tors. theta energy: -123.061 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1300.282401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.282401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.572151 (E_RNA) where: Base-Base interactions energy: -929.008 where: short stacking energy: -398.530 Base-Backbone interact. energy: -1.207 local terms energy: -371.356943 where: bonds (distance) C4'-P energy: -79.944 bonds (distance) P-C4' energy: -70.634 flat angles C4'-P-C4' energy: -71.970 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -106.932 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1139.191152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.191152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.877571 (E_RNA) where: Base-Base interactions energy: -812.100 where: short stacking energy: -337.540 Base-Backbone interact. energy: -1.771 local terms energy: -326.007056 where: bonds (distance) C4'-P energy: -56.904 bonds (distance) P-C4' energy: -62.290 flat angles C4'-P-C4' energy: -71.759 flat angles P-C4'-P energy: -47.146 tors. eta vs tors. theta energy: -87.908 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1120.487456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.487456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.524194 (E_RNA) where: Base-Base interactions energy: -793.812 where: short stacking energy: -350.805 Base-Backbone interact. energy: -0.729 local terms energy: -328.982779 where: bonds (distance) C4'-P energy: -60.813 bonds (distance) P-C4' energy: -57.384 flat angles C4'-P-C4' energy: -71.841 flat angles P-C4'-P energy: -48.759 tors. eta vs tors. theta energy: -90.186 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1633.685147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.685147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.252168 (E_RNA) where: Base-Base interactions energy: -1146.363 where: short stacking energy: -504.785 Base-Backbone interact. energy: -0.501 local terms energy: -487.387910 where: bonds (distance) C4'-P energy: -85.602 bonds (distance) P-C4' energy: -83.308 flat angles C4'-P-C4' energy: -99.724 flat angles P-C4'-P energy: -68.843 tors. eta vs tors. theta energy: -149.910 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1573.383497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.383497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.328100 (E_RNA) where: Base-Base interactions energy: -1113.015 where: short stacking energy: -491.203 Base-Backbone interact. energy: 0.011 local terms energy: -461.324045 where: bonds (distance) C4'-P energy: -69.802 bonds (distance) P-C4' energy: -84.171 flat angles C4'-P-C4' energy: -96.918 flat angles P-C4'-P energy: -64.401 tors. eta vs tors. theta energy: -146.032 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1573.067748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.067748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.551772 (E_RNA) where: Base-Base interactions energy: -1133.495 where: short stacking energy: -491.783 Base-Backbone interact. energy: -1.843 local terms energy: -439.214372 where: bonds (distance) C4'-P energy: -61.787 bonds (distance) P-C4' energy: -81.509 flat angles C4'-P-C4' energy: -89.135 flat angles P-C4'-P energy: -62.818 tors. eta vs tors. theta energy: -143.965 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1490.770482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.770482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.284550 (E_RNA) where: Base-Base interactions energy: -1031.552 where: short stacking energy: -463.344 Base-Backbone interact. energy: -1.471 local terms energy: -458.261187 where: bonds (distance) C4'-P energy: -82.118 bonds (distance) P-C4' energy: -79.004 flat angles C4'-P-C4' energy: -94.074 flat angles P-C4'-P energy: -66.035 tors. eta vs tors. theta energy: -137.029 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1416.101478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.101478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.691334 (E_RNA) where: Base-Base interactions energy: -993.390 where: short stacking energy: -422.346 Base-Backbone interact. energy: -0.398 local terms energy: -422.902934 where: bonds (distance) C4'-P energy: -75.355 bonds (distance) P-C4' energy: -82.199 flat angles C4'-P-C4' energy: -86.387 flat angles P-C4'-P energy: -58.550 tors. eta vs tors. theta energy: -120.412 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1409.461376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.461376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.254503 (E_RNA) where: Base-Base interactions energy: -1004.878 where: short stacking energy: -406.033 Base-Backbone interact. energy: -0.954 local terms energy: -405.422983 where: bonds (distance) C4'-P energy: -62.598 bonds (distance) P-C4' energy: -65.063 flat angles C4'-P-C4' energy: -97.681 flat angles P-C4'-P energy: -51.362 tors. eta vs tors. theta energy: -128.719 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1383.406779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.406779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.380453 (E_RNA) where: Base-Base interactions energy: -965.028 where: short stacking energy: -434.345 Base-Backbone interact. energy: -1.199 local terms energy: -418.153130 where: bonds (distance) C4'-P energy: -74.686 bonds (distance) P-C4' energy: -74.214 flat angles C4'-P-C4' energy: -88.299 flat angles P-C4'-P energy: -49.978 tors. eta vs tors. theta energy: -130.977 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1310.350206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.350206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.657162 (E_RNA) where: Base-Base interactions energy: -933.491 where: short stacking energy: -385.997 Base-Backbone interact. energy: 0.663 local terms energy: -378.828251 where: bonds (distance) C4'-P energy: -74.526 bonds (distance) P-C4' energy: -66.526 flat angles C4'-P-C4' energy: -82.580 flat angles P-C4'-P energy: -47.428 tors. eta vs tors. theta energy: -107.769 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1107.472042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.472042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.600683 (E_RNA) where: Base-Base interactions energy: -817.503 where: short stacking energy: -334.254 Base-Backbone interact. energy: -0.310 local terms energy: -290.787577 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -57.724 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -80.522 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1140.657055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.657055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.709655 (E_RNA) where: Base-Base interactions energy: -808.729 where: short stacking energy: -334.247 Base-Backbone interact. energy: -2.054 local terms energy: -330.926679 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -75.586 flat angles C4'-P-C4' energy: -77.337 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -79.752 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1601.837068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.837068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.649963 (E_RNA) where: Base-Base interactions energy: -1144.097 where: short stacking energy: -490.443 Base-Backbone interact. energy: 1.522 local terms energy: -460.074424 where: bonds (distance) C4'-P energy: -72.407 bonds (distance) P-C4' energy: -88.973 flat angles C4'-P-C4' energy: -89.273 flat angles P-C4'-P energy: -65.593 tors. eta vs tors. theta energy: -143.829 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1594.842443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.842443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.140380 (E_RNA) where: Base-Base interactions energy: -1122.059 where: short stacking energy: -491.629 Base-Backbone interact. energy: -1.222 local terms energy: -472.859105 where: bonds (distance) C4'-P energy: -81.054 bonds (distance) P-C4' energy: -84.649 flat angles C4'-P-C4' energy: -93.180 flat angles P-C4'-P energy: -72.402 tors. eta vs tors. theta energy: -141.574 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1555.211212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.211212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.701349 (E_RNA) where: Base-Base interactions energy: -1101.337 where: short stacking energy: -477.483 Base-Backbone interact. energy: -1.724 local terms energy: -453.641270 where: bonds (distance) C4'-P energy: -78.142 bonds (distance) P-C4' energy: -75.750 flat angles C4'-P-C4' energy: -94.133 flat angles P-C4'-P energy: -57.451 tors. eta vs tors. theta energy: -148.166 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1496.050868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.050868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.263703 (E_RNA) where: Base-Base interactions energy: -1059.566 where: short stacking energy: -464.955 Base-Backbone interact. energy: 1.924 local terms energy: -438.621740 where: bonds (distance) C4'-P energy: -67.072 bonds (distance) P-C4' energy: -78.032 flat angles C4'-P-C4' energy: -89.829 flat angles P-C4'-P energy: -58.632 tors. eta vs tors. theta energy: -145.057 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1404.830132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.830132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.107068 (E_RNA) where: Base-Base interactions energy: -996.434 where: short stacking energy: -425.564 Base-Backbone interact. energy: -1.291 local terms energy: -408.382006 where: bonds (distance) C4'-P energy: -77.857 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -79.354 flat angles P-C4'-P energy: -60.054 tors. eta vs tors. theta energy: -127.004 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1361.527252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.527252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.483554 (E_RNA) where: Base-Base interactions energy: -978.577 where: short stacking energy: -413.987 Base-Backbone interact. energy: 0.251 local terms energy: -384.156831 where: bonds (distance) C4'-P energy: -52.495 bonds (distance) P-C4' energy: -74.426 flat angles C4'-P-C4' energy: -83.017 flat angles P-C4'-P energy: -62.072 tors. eta vs tors. theta energy: -112.146 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1337.988390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.988390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.260169 (E_RNA) where: Base-Base interactions energy: -944.472 where: short stacking energy: -395.390 Base-Backbone interact. energy: -0.871 local terms energy: -394.917321 where: bonds (distance) C4'-P energy: -67.663 bonds (distance) P-C4' energy: -76.099 flat angles C4'-P-C4' energy: -84.470 flat angles P-C4'-P energy: -53.504 tors. eta vs tors. theta energy: -113.182 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1280.144749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.144749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.935178 (E_RNA) where: Base-Base interactions energy: -902.965 where: short stacking energy: -402.013 Base-Backbone interact. energy: -1.414 local terms energy: -376.556058 where: bonds (distance) C4'-P energy: -61.128 bonds (distance) P-C4' energy: -68.758 flat angles C4'-P-C4' energy: -84.263 flat angles P-C4'-P energy: -55.018 tors. eta vs tors. theta energy: -107.389 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1164.993464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.993464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.555218 (E_RNA) where: Base-Base interactions energy: -809.785 where: short stacking energy: -333.860 Base-Backbone interact. energy: -0.569 local terms energy: -355.201176 where: bonds (distance) C4'-P energy: -63.733 bonds (distance) P-C4' energy: -69.346 flat angles C4'-P-C4' energy: -77.149 flat angles P-C4'-P energy: -50.395 tors. eta vs tors. theta energy: -94.578 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1091.693641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.693641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.510798 (E_RNA) where: Base-Base interactions energy: -751.196 where: short stacking energy: -316.840 Base-Backbone interact. energy: -0.389 local terms energy: -341.925695 where: bonds (distance) C4'-P energy: -74.636 bonds (distance) P-C4' energy: -59.252 flat angles C4'-P-C4' energy: -72.888 flat angles P-C4'-P energy: -52.317 tors. eta vs tors. theta energy: -82.833 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1609.521393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.521393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.937878 (E_RNA) where: Base-Base interactions energy: -1135.371 where: short stacking energy: -511.128 Base-Backbone interact. energy: -1.531 local terms energy: -473.035832 where: bonds (distance) C4'-P energy: -82.227 bonds (distance) P-C4' energy: -87.437 flat angles C4'-P-C4' energy: -95.982 flat angles P-C4'-P energy: -58.277 tors. eta vs tors. theta energy: -149.112 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1582.941008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.941008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.818935 (E_RNA) where: Base-Base interactions energy: -1119.721 where: short stacking energy: -505.197 Base-Backbone interact. energy: -1.148 local terms energy: -462.949950 where: bonds (distance) C4'-P energy: -85.088 bonds (distance) P-C4' energy: -67.957 flat angles C4'-P-C4' energy: -95.819 flat angles P-C4'-P energy: -66.275 tors. eta vs tors. theta energy: -147.810 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1542.597596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.597596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.341297 (E_RNA) where: Base-Base interactions energy: -1096.356 where: short stacking energy: -479.560 Base-Backbone interact. energy: -0.574 local terms energy: -446.410884 where: bonds (distance) C4'-P energy: -74.578 bonds (distance) P-C4' energy: -78.574 flat angles C4'-P-C4' energy: -87.998 flat angles P-C4'-P energy: -58.169 tors. eta vs tors. theta energy: -147.092 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1472.621812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.621812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.473839 (E_RNA) where: Base-Base interactions energy: -1043.973 where: short stacking energy: -455.916 Base-Backbone interact. energy: -1.642 local terms energy: -427.858751 where: bonds (distance) C4'-P energy: -76.273 bonds (distance) P-C4' energy: -73.485 flat angles C4'-P-C4' energy: -93.655 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -136.708 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1409.527623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.527623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.034672 (E_RNA) where: Base-Base interactions energy: -998.284 where: short stacking energy: -433.388 Base-Backbone interact. energy: -1.532 local terms energy: -412.219214 where: bonds (distance) C4'-P energy: -68.875 bonds (distance) P-C4' energy: -72.687 flat angles C4'-P-C4' energy: -78.135 flat angles P-C4'-P energy: -63.771 tors. eta vs tors. theta energy: -128.752 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1361.643043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.643043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.590606 (E_RNA) where: Base-Base interactions energy: -960.789 where: short stacking energy: -395.168 Base-Backbone interact. energy: 0.341 local terms energy: -403.142764 where: bonds (distance) C4'-P energy: -70.749 bonds (distance) P-C4' energy: -80.806 flat angles C4'-P-C4' energy: -79.290 flat angles P-C4'-P energy: -57.288 tors. eta vs tors. theta energy: -115.009 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1389.616711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.616711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.537258 (E_RNA) where: Base-Base interactions energy: -988.993 where: short stacking energy: -431.310 Base-Backbone interact. energy: -0.257 local terms energy: -402.287181 where: bonds (distance) C4'-P energy: -66.477 bonds (distance) P-C4' energy: -76.514 flat angles C4'-P-C4' energy: -85.500 flat angles P-C4'-P energy: -58.462 tors. eta vs tors. theta energy: -115.334 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1287.330013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.330013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.293612 (E_RNA) where: Base-Base interactions energy: -899.608 where: short stacking energy: -393.341 Base-Backbone interact. energy: -0.578 local terms energy: -389.107678 where: bonds (distance) C4'-P energy: -74.436 bonds (distance) P-C4' energy: -74.298 flat angles C4'-P-C4' energy: -82.193 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -115.493 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1145.654309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.654309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.530040 (E_RNA) where: Base-Base interactions energy: -806.285 where: short stacking energy: -323.890 Base-Backbone interact. energy: -1.239 local terms energy: -339.006123 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -72.242 flat angles C4'-P-C4' energy: -70.400 flat angles P-C4'-P energy: -56.116 tors. eta vs tors. theta energy: -85.228 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1087.465888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.465888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.064603 (E_RNA) where: Base-Base interactions energy: -754.044 where: short stacking energy: -314.523 Base-Backbone interact. energy: 2.067 local terms energy: -338.087633 where: bonds (distance) C4'-P energy: -71.532 bonds (distance) P-C4' energy: -73.775 flat angles C4'-P-C4' energy: -71.685 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -78.342 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1600.002963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.002963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.009429 (E_RNA) where: Base-Base interactions energy: -1152.672 where: short stacking energy: -488.181 Base-Backbone interact. energy: 0.972 local terms energy: -449.309446 where: bonds (distance) C4'-P energy: -76.301 bonds (distance) P-C4' energy: -78.968 flat angles C4'-P-C4' energy: -95.641 flat angles P-C4'-P energy: -59.246 tors. eta vs tors. theta energy: -139.154 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1597.607198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.607198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.195668 (E_RNA) where: Base-Base interactions energy: -1139.010 where: short stacking energy: -500.688 Base-Backbone interact. energy: -2.433 local terms energy: -457.752860 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -78.255 flat angles C4'-P-C4' energy: -97.935 flat angles P-C4'-P energy: -76.024 tors. eta vs tors. theta energy: -148.075 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1537.633670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.633670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.113923 (E_RNA) where: Base-Base interactions energy: -1088.135 where: short stacking energy: -473.242 Base-Backbone interact. energy: 3.163 local terms energy: -454.141345 where: bonds (distance) C4'-P energy: -79.385 bonds (distance) P-C4' energy: -76.304 flat angles C4'-P-C4' energy: -87.616 flat angles P-C4'-P energy: -68.982 tors. eta vs tors. theta energy: -141.855 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1516.318950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.318950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.713365 (E_RNA) where: Base-Base interactions energy: -1076.587 where: short stacking energy: -466.092 Base-Backbone interact. energy: -2.887 local terms energy: -438.238871 where: bonds (distance) C4'-P energy: -75.214 bonds (distance) P-C4' energy: -66.469 flat angles C4'-P-C4' energy: -91.845 flat angles P-C4'-P energy: -61.441 tors. eta vs tors. theta energy: -143.270 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1412.066341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.066341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.776908 (E_RNA) where: Base-Base interactions energy: -994.328 where: short stacking energy: -423.278 Base-Backbone interact. energy: -0.250 local terms energy: -420.198279 where: bonds (distance) C4'-P energy: -72.732 bonds (distance) P-C4' energy: -69.998 flat angles C4'-P-C4' energy: -89.822 flat angles P-C4'-P energy: -65.767 tors. eta vs tors. theta energy: -121.880 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1359.962145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.962145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.259803 (E_RNA) where: Base-Base interactions energy: -957.619 where: short stacking energy: -392.903 Base-Backbone interact. energy: -1.737 local terms energy: -400.903383 where: bonds (distance) C4'-P energy: -71.945 bonds (distance) P-C4' energy: -68.411 flat angles C4'-P-C4' energy: -81.095 flat angles P-C4'-P energy: -60.527 tors. eta vs tors. theta energy: -118.925 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1380.987821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.987821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.193309 (E_RNA) where: Base-Base interactions energy: -984.380 where: short stacking energy: -420.836 Base-Backbone interact. energy: -1.237 local terms energy: -396.576404 where: bonds (distance) C4'-P energy: -69.136 bonds (distance) P-C4' energy: -61.633 flat angles C4'-P-C4' energy: -86.075 flat angles P-C4'-P energy: -56.667 tors. eta vs tors. theta energy: -123.066 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1299.156094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.156094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.941944 (E_RNA) where: Base-Base interactions energy: -940.235 where: short stacking energy: -394.405 Base-Backbone interact. energy: -0.375 local terms energy: -360.331477 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -64.021 flat angles C4'-P-C4' energy: -88.617 flat angles P-C4'-P energy: -47.069 tors. eta vs tors. theta energy: -105.546 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1156.218583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.218583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.917952 (E_RNA) where: Base-Base interactions energy: -815.098 where: short stacking energy: -347.557 Base-Backbone interact. energy: -1.437 local terms energy: -340.382463 where: bonds (distance) C4'-P energy: -67.023 bonds (distance) P-C4' energy: -57.786 flat angles C4'-P-C4' energy: -68.376 flat angles P-C4'-P energy: -55.606 tors. eta vs tors. theta energy: -91.591 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1091.114030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.114030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.513858 (E_RNA) where: Base-Base interactions energy: -767.589 where: short stacking energy: -312.146 Base-Backbone interact. energy: -0.057 local terms energy: -325.867852 where: bonds (distance) C4'-P energy: -64.402 bonds (distance) P-C4' energy: -68.506 flat angles C4'-P-C4' energy: -65.467 flat angles P-C4'-P energy: -45.684 tors. eta vs tors. theta energy: -81.809 Dist. restrs. and SS energy: 2.400 (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: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1600.471020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.471020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.057285 (E_RNA) where: Base-Base interactions energy: -1131.723 where: short stacking energy: -488.033 Base-Backbone interact. energy: -1.431 local terms energy: -468.904024 where: bonds (distance) C4'-P energy: -77.147 bonds (distance) P-C4' energy: -80.761 flat angles C4'-P-C4' energy: -104.142 flat angles P-C4'-P energy: -59.275 tors. eta vs tors. theta energy: -147.578 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1563.111160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.111160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.031038 (E_RNA) where: Base-Base interactions energy: -1105.146 where: short stacking energy: -474.531 Base-Backbone interact. energy: -1.896 local terms energy: -456.988634 where: bonds (distance) C4'-P energy: -79.801 bonds (distance) P-C4' energy: -84.365 flat angles C4'-P-C4' energy: -85.027 flat angles P-C4'-P energy: -65.692 tors. eta vs tors. theta energy: -142.104 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1538.864631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.864631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.006205 (E_RNA) where: Base-Base interactions energy: -1082.498 where: short stacking energy: -464.616 Base-Backbone interact. energy: -0.237 local terms energy: -457.270338 where: bonds (distance) C4'-P energy: -85.836 bonds (distance) P-C4' energy: -73.782 flat angles C4'-P-C4' energy: -95.327 flat angles P-C4'-P energy: -59.118 tors. eta vs tors. theta energy: -143.208 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1525.423830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.423830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.886508 (E_RNA) where: Base-Base interactions energy: -1091.421 where: short stacking energy: -468.666 Base-Backbone interact. energy: -1.227 local terms energy: -435.238807 where: bonds (distance) C4'-P energy: -70.945 bonds (distance) P-C4' energy: -75.271 flat angles C4'-P-C4' energy: -87.977 flat angles P-C4'-P energy: -61.025 tors. eta vs tors. theta energy: -140.021 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1467.178459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.178459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.847100 (E_RNA) where: Base-Base interactions energy: -1064.678 where: short stacking energy: -453.241 Base-Backbone interact. energy: -0.837 local terms energy: -403.331194 where: bonds (distance) C4'-P energy: -73.128 bonds (distance) P-C4' energy: -61.944 flat angles C4'-P-C4' energy: -81.346 flat angles P-C4'-P energy: -54.525 tors. eta vs tors. theta energy: -132.388 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1385.969168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.969168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.366693 (E_RNA) where: Base-Base interactions energy: -982.565 where: short stacking energy: -412.974 Base-Backbone interact. energy: -0.189 local terms energy: -406.612234 where: bonds (distance) C4'-P energy: -70.224 bonds (distance) P-C4' energy: -66.509 flat angles C4'-P-C4' energy: -86.318 flat angles P-C4'-P energy: -55.027 tors. eta vs tors. theta energy: -128.534 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1357.459518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.459518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.162558 (E_RNA) where: Base-Base interactions energy: -961.856 where: short stacking energy: -419.265 Base-Backbone interact. energy: -1.192 local terms energy: -396.114627 where: bonds (distance) C4'-P energy: -69.847 bonds (distance) P-C4' energy: -64.661 flat angles C4'-P-C4' energy: -80.397 flat angles P-C4'-P energy: -57.861 tors. eta vs tors. theta energy: -123.349 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1294.093528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.093528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.398523 (E_RNA) where: Base-Base interactions energy: -920.361 where: short stacking energy: -377.832 Base-Backbone interact. energy: -0.643 local terms energy: -375.394296 where: bonds (distance) C4'-P energy: -67.202 bonds (distance) P-C4' energy: -68.132 flat angles C4'-P-C4' energy: -79.618 flat angles P-C4'-P energy: -58.000 tors. eta vs tors. theta energy: -102.443 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1121.202310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.202310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.609349 (E_RNA) where: Base-Base interactions energy: -782.605 where: short stacking energy: -325.198 Base-Backbone interact. energy: -1.262 local terms energy: -338.742055 where: bonds (distance) C4'-P energy: -74.854 bonds (distance) P-C4' energy: -61.336 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -61.150 tors. eta vs tors. theta energy: -82.643 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1064.785270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.785270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.502981 (E_RNA) where: Base-Base interactions energy: -765.115 where: short stacking energy: -318.480 Base-Backbone interact. energy: -0.244 local terms energy: -300.144643 where: bonds (distance) C4'-P energy: -64.191 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -66.579 flat angles P-C4'-P energy: -46.459 tors. eta vs tors. theta energy: -74.944 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1591.435451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.435451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.020936 (E_RNA) where: Base-Base interactions energy: -1125.540 where: short stacking energy: -495.779 Base-Backbone interact. energy: -2.109 local terms energy: -464.371461 where: bonds (distance) C4'-P energy: -74.210 bonds (distance) P-C4' energy: -82.888 flat angles C4'-P-C4' energy: -98.126 flat angles P-C4'-P energy: -59.843 tors. eta vs tors. theta energy: -149.304 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1555.004970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.004970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.682027 (E_RNA) where: Base-Base interactions energy: -1101.170 where: short stacking energy: -479.826 Base-Backbone interact. energy: 1.748 local terms energy: -457.259623 where: bonds (distance) C4'-P energy: -76.412 bonds (distance) P-C4' energy: -72.823 flat angles C4'-P-C4' energy: -95.054 flat angles P-C4'-P energy: -68.879 tors. eta vs tors. theta energy: -144.093 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1549.602948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.602948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.326921 (E_RNA) where: Base-Base interactions energy: -1095.331 where: short stacking energy: -470.235 Base-Backbone interact. energy: -1.740 local terms energy: -454.255207 where: bonds (distance) C4'-P energy: -85.221 bonds (distance) P-C4' energy: -83.464 flat angles C4'-P-C4' energy: -83.626 flat angles P-C4'-P energy: -59.536 tors. eta vs tors. theta energy: -142.407 Dist. restrs. and SS energy: 1.724 (S_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: 322 Temperature: 1.050000 Total energy: -1510.276778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.276778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.095842 (E_RNA) where: Base-Base interactions energy: -1073.637 where: short stacking energy: -477.117 Base-Backbone interact. energy: -0.409 local terms energy: -437.049995 where: bonds (distance) C4'-P energy: -62.480 bonds (distance) P-C4' energy: -77.056 flat angles C4'-P-C4' energy: -92.528 flat angles P-C4'-P energy: -63.896 tors. eta vs tors. theta energy: -141.090 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1466.231732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.231732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.786529 (E_RNA) where: Base-Base interactions energy: -1039.271 where: short stacking energy: -441.897 Base-Backbone interact. energy: -0.089 local terms energy: -429.426501 where: bonds (distance) C4'-P energy: -81.231 bonds (distance) P-C4' energy: -75.928 flat angles C4'-P-C4' energy: -85.664 flat angles P-C4'-P energy: -57.332 tors. eta vs tors. theta energy: -129.271 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1418.200281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.200281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.049578 (E_RNA) where: Base-Base interactions energy: -1006.674 where: short stacking energy: -446.786 Base-Backbone interact. energy: -0.898 local terms energy: -412.477277 where: bonds (distance) C4'-P energy: -66.190 bonds (distance) P-C4' energy: -71.780 flat angles C4'-P-C4' energy: -83.873 flat angles P-C4'-P energy: -58.785 tors. eta vs tors. theta energy: -131.849 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1350.054240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.054240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.050432 (E_RNA) where: Base-Base interactions energy: -945.014 where: short stacking energy: -409.401 Base-Backbone interact. energy: -0.980 local terms energy: -405.056552 where: bonds (distance) C4'-P energy: -69.349 bonds (distance) P-C4' energy: -72.555 flat angles C4'-P-C4' energy: -81.227 flat angles P-C4'-P energy: -60.080 tors. eta vs tors. theta energy: -121.846 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1280.125320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.125320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.129302 (E_RNA) where: Base-Base interactions energy: -921.311 where: short stacking energy: -398.697 Base-Backbone interact. energy: -0.376 local terms energy: -360.442028 where: bonds (distance) C4'-P energy: -54.129 bonds (distance) P-C4' energy: -76.450 flat angles C4'-P-C4' energy: -71.690 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -117.135 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1146.608951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.608951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.031459 (E_RNA) where: Base-Base interactions energy: -815.617 where: short stacking energy: -343.728 Base-Backbone interact. energy: -1.354 local terms energy: -332.060763 where: bonds (distance) C4'-P energy: -58.547 bonds (distance) P-C4' energy: -66.352 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -45.111 tors. eta vs tors. theta energy: -96.686 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1111.131448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.131448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.620501 (E_RNA) where: Base-Base interactions energy: -782.030 where: short stacking energy: -335.934 Base-Backbone interact. energy: 1.079 local terms energy: -330.668943 where: bonds (distance) C4'-P energy: -71.284 bonds (distance) P-C4' energy: -62.188 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -88.345 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1602.225667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.225667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.134216 (E_RNA) where: Base-Base interactions energy: -1143.705 where: short stacking energy: -480.882 Base-Backbone interact. energy: 2.394 local terms energy: -461.823293 where: bonds (distance) C4'-P energy: -78.271 bonds (distance) P-C4' energy: -74.421 flat angles C4'-P-C4' energy: -101.037 flat angles P-C4'-P energy: -67.731 tors. eta vs tors. theta energy: -140.364 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1568.528604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.528604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.453104 (E_RNA) where: Base-Base interactions energy: -1118.205 where: short stacking energy: -497.632 Base-Backbone interact. energy: -1.195 local terms energy: -451.053461 where: bonds (distance) C4'-P energy: -83.548 bonds (distance) P-C4' energy: -71.943 flat angles C4'-P-C4' energy: -91.514 flat angles P-C4'-P energy: -58.074 tors. eta vs tors. theta energy: -145.975 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1561.567580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.567580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.475293 (E_RNA) where: Base-Base interactions energy: -1109.830 where: short stacking energy: -479.227 Base-Backbone interact. energy: -0.382 local terms energy: -452.263098 where: bonds (distance) C4'-P energy: -62.975 bonds (distance) P-C4' energy: -81.532 flat angles C4'-P-C4' energy: -96.243 flat angles P-C4'-P energy: -67.954 tors. eta vs tors. theta energy: -143.559 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1531.737202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.737202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.990525 (E_RNA) where: Base-Base interactions energy: -1080.793 where: short stacking energy: -463.865 Base-Backbone interact. energy: -0.217 local terms energy: -451.980150 where: bonds (distance) C4'-P energy: -71.168 bonds (distance) P-C4' energy: -73.162 flat angles C4'-P-C4' energy: -92.123 flat angles P-C4'-P energy: -71.782 tors. eta vs tors. theta energy: -143.745 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1480.272092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.272092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.812179 (E_RNA) where: Base-Base interactions energy: -1046.463 where: short stacking energy: -443.159 Base-Backbone interact. energy: -3.788 local terms energy: -431.560942 where: bonds (distance) C4'-P energy: -78.684 bonds (distance) P-C4' energy: -72.054 flat angles C4'-P-C4' energy: -91.033 flat angles P-C4'-P energy: -57.836 tors. eta vs tors. theta energy: -131.954 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1392.892433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.892433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.247611 (E_RNA) where: Base-Base interactions energy: -1011.166 where: short stacking energy: -435.178 Base-Backbone interact. energy: 0.633 local terms energy: -383.714853 where: bonds (distance) C4'-P energy: -59.738 bonds (distance) P-C4' energy: -70.249 flat angles C4'-P-C4' energy: -72.840 flat angles P-C4'-P energy: -53.001 tors. eta vs tors. theta energy: -127.886 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1364.662673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.662673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.436724 (E_RNA) where: Base-Base interactions energy: -980.379 where: short stacking energy: -414.466 Base-Backbone interact. energy: -1.857 local terms energy: -383.200547 where: bonds (distance) C4'-P energy: -64.019 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -73.778 flat angles P-C4'-P energy: -58.352 tors. eta vs tors. theta energy: -128.993 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1292.167243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.167243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.669934 (E_RNA) where: Base-Base interactions energy: -925.152 where: short stacking energy: -383.050 Base-Backbone interact. energy: -0.402 local terms energy: -368.115723 where: bonds (distance) C4'-P energy: -57.732 bonds (distance) P-C4' energy: -62.094 flat angles C4'-P-C4' energy: -83.066 flat angles P-C4'-P energy: -47.429 tors. eta vs tors. theta energy: -117.795 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1141.877638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.877638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.380975 (E_RNA) where: Base-Base interactions energy: -788.150 where: short stacking energy: -339.513 Base-Backbone interact. energy: -0.943 local terms energy: -354.287965 where: bonds (distance) C4'-P energy: -56.965 bonds (distance) P-C4' energy: -71.186 flat angles C4'-P-C4' energy: -81.462 flat angles P-C4'-P energy: -46.493 tors. eta vs tors. theta energy: -98.182 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1079.222954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.222954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.105939 (E_RNA) where: Base-Base interactions energy: -740.451 where: short stacking energy: -319.666 Base-Backbone interact. energy: -1.820 local terms energy: -337.835041 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -71.569 flat angles C4'-P-C4' energy: -80.848 flat angles P-C4'-P energy: -49.460 tors. eta vs tors. theta energy: -69.258 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1610.709746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.709746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.140240 (E_RNA) where: Base-Base interactions energy: -1143.539 where: short stacking energy: -499.726 Base-Backbone interact. energy: -0.828 local terms energy: -466.773367 where: bonds (distance) C4'-P energy: -72.720 bonds (distance) P-C4' energy: -75.983 flat angles C4'-P-C4' energy: -93.518 flat angles P-C4'-P energy: -72.314 tors. eta vs tors. theta energy: -152.238 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1576.958025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.958025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.456725 (E_RNA) where: Base-Base interactions energy: -1111.745 where: short stacking energy: -477.935 Base-Backbone interact. energy: -0.835 local terms energy: -466.877471 where: bonds (distance) C4'-P energy: -77.661 bonds (distance) P-C4' energy: -76.514 flat angles C4'-P-C4' energy: -92.426 flat angles P-C4'-P energy: -71.592 tors. eta vs tors. theta energy: -148.686 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1546.511821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.511821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.706815 (E_RNA) where: Base-Base interactions energy: -1101.806 where: short stacking energy: -489.460 Base-Backbone interact. energy: -0.844 local terms energy: -445.056072 where: bonds (distance) C4'-P energy: -78.007 bonds (distance) P-C4' energy: -72.538 flat angles C4'-P-C4' energy: -85.435 flat angles P-C4'-P energy: -64.141 tors. eta vs tors. theta energy: -144.935 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1521.299133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.299133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.808987 (E_RNA) where: Base-Base interactions energy: -1088.891 where: short stacking energy: -468.021 Base-Backbone interact. energy: -0.722 local terms energy: -432.195771 where: bonds (distance) C4'-P energy: -76.898 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -88.166 flat angles P-C4'-P energy: -60.648 tors. eta vs tors. theta energy: -146.000 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1431.986839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.986839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.702298 (E_RNA) where: Base-Base interactions energy: -1017.214 where: short stacking energy: -458.196 Base-Backbone interact. energy: 0.239 local terms energy: -416.726829 where: bonds (distance) C4'-P energy: -78.300 bonds (distance) P-C4' energy: -66.455 flat angles C4'-P-C4' energy: -85.446 flat angles P-C4'-P energy: -55.933 tors. eta vs tors. theta energy: -130.592 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1434.810183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.810183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.774348 (E_RNA) where: Base-Base interactions energy: -1022.962 where: short stacking energy: -445.682 Base-Backbone interact. energy: -0.618 local terms energy: -412.193883 where: bonds (distance) C4'-P energy: -72.805 bonds (distance) P-C4' energy: -68.294 flat angles C4'-P-C4' energy: -81.860 flat angles P-C4'-P energy: -56.964 tors. eta vs tors. theta energy: -132.271 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1401.496073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.496073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.779286 (E_RNA) where: Base-Base interactions energy: -980.653 where: short stacking energy: -412.972 Base-Backbone interact. energy: -1.261 local terms energy: -421.864988 where: bonds (distance) C4'-P energy: -73.076 bonds (distance) P-C4' energy: -74.299 flat angles C4'-P-C4' energy: -86.748 flat angles P-C4'-P energy: -58.307 tors. eta vs tors. theta energy: -129.434 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1294.689073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.689073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.867468 (E_RNA) where: Base-Base interactions energy: -900.561 where: short stacking energy: -392.234 Base-Backbone interact. energy: 0.817 local terms energy: -396.123225 where: bonds (distance) C4'-P energy: -67.325 bonds (distance) P-C4' energy: -79.201 flat angles C4'-P-C4' energy: -82.149 flat angles P-C4'-P energy: -55.913 tors. eta vs tors. theta energy: -111.535 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1159.823380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.823380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.873445 (E_RNA) where: Base-Base interactions energy: -806.766 where: short stacking energy: -355.266 Base-Backbone interact. energy: -2.489 local terms energy: -352.618535 where: bonds (distance) C4'-P energy: -75.263 bonds (distance) P-C4' energy: -74.101 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -96.618 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1094.311253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.311253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.999852 (E_RNA) where: Base-Base interactions energy: -778.781 where: short stacking energy: -361.925 Base-Backbone interact. energy: 0.291 local terms energy: -316.510496 where: bonds (distance) C4'-P energy: -65.965 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -76.776 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -87.117 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1609.884141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.884141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.192370 (E_RNA) where: Base-Base interactions energy: -1133.181 where: short stacking energy: -508.870 Base-Backbone interact. energy: -0.631 local terms energy: -476.380552 where: bonds (distance) C4'-P energy: -79.703 bonds (distance) P-C4' energy: -87.705 flat angles C4'-P-C4' energy: -94.526 flat angles P-C4'-P energy: -69.030 tors. eta vs tors. theta energy: -145.416 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1577.596729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.596729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.025130 (E_RNA) where: Base-Base interactions energy: -1117.455 where: short stacking energy: -468.953 Base-Backbone interact. energy: -1.659 local terms energy: -458.911234 where: bonds (distance) C4'-P energy: -87.315 bonds (distance) P-C4' energy: -80.976 flat angles C4'-P-C4' energy: -93.639 flat angles P-C4'-P energy: -57.750 tors. eta vs tors. theta energy: -139.231 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1565.222202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.222202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.027217 (E_RNA) where: Base-Base interactions energy: -1120.524 where: short stacking energy: -499.001 Base-Backbone interact. energy: -0.981 local terms energy: -444.522203 where: bonds (distance) C4'-P energy: -68.201 bonds (distance) P-C4' energy: -72.165 flat angles C4'-P-C4' energy: -96.045 flat angles P-C4'-P energy: -61.209 tors. eta vs tors. theta energy: -146.902 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1495.730156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.730156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.154083 (E_RNA) where: Base-Base interactions energy: -1067.041 where: short stacking energy: -456.394 Base-Backbone interact. energy: -0.925 local terms energy: -429.187946 where: bonds (distance) C4'-P energy: -69.916 bonds (distance) P-C4' energy: -77.917 flat angles C4'-P-C4' energy: -80.813 flat angles P-C4'-P energy: -65.721 tors. eta vs tors. theta energy: -134.821 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1450.151794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.151794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.920921 (E_RNA) where: Base-Base interactions energy: -1045.250 where: short stacking energy: -443.534 Base-Backbone interact. energy: 0.678 local terms energy: -406.348753 where: bonds (distance) C4'-P energy: -55.586 bonds (distance) P-C4' energy: -86.485 flat angles C4'-P-C4' energy: -77.867 flat angles P-C4'-P energy: -53.485 tors. eta vs tors. theta energy: -132.926 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1437.753738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.753738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.712337 (E_RNA) where: Base-Base interactions energy: -1021.362 where: short stacking energy: -458.572 Base-Backbone interact. energy: -2.640 local terms energy: -415.710292 where: bonds (distance) C4'-P energy: -71.147 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -88.440 flat angles P-C4'-P energy: -49.294 tors. eta vs tors. theta energy: -140.325 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1335.456032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.456032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.448482 (E_RNA) where: Base-Base interactions energy: -949.069 where: short stacking energy: -405.121 Base-Backbone interact. energy: 0.727 local terms energy: -388.106715 where: bonds (distance) C4'-P energy: -58.183 bonds (distance) P-C4' energy: -69.077 flat angles C4'-P-C4' energy: -79.664 flat angles P-C4'-P energy: -59.121 tors. eta vs tors. theta energy: -122.061 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1281.754983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.754983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.578680 (E_RNA) where: Base-Base interactions energy: -913.892 where: short stacking energy: -392.911 Base-Backbone interact. energy: -0.772 local terms energy: -368.914332 where: bonds (distance) C4'-P energy: -65.824 bonds (distance) P-C4' energy: -64.038 flat angles C4'-P-C4' energy: -84.410 flat angles P-C4'-P energy: -51.329 tors. eta vs tors. theta energy: -103.313 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1116.317092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.317092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.171850 (E_RNA) where: Base-Base interactions energy: -789.412 where: short stacking energy: -336.982 Base-Backbone interact. energy: 4.788 local terms energy: -333.548141 where: bonds (distance) C4'-P energy: -71.505 bonds (distance) P-C4' energy: -64.036 flat angles C4'-P-C4' energy: -74.093 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -85.851 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1118.535017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.535017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.130206 (E_RNA) where: Base-Base interactions energy: -787.012 where: short stacking energy: -320.264 Base-Backbone interact. energy: -2.490 local terms energy: -329.628628 where: bonds (distance) C4'-P energy: -60.769 bonds (distance) P-C4' energy: -65.529 flat angles C4'-P-C4' energy: -81.811 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -77.811 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1616.160094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.160094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.564451 (E_RNA) where: Base-Base interactions energy: -1138.243 where: short stacking energy: -505.908 Base-Backbone interact. energy: -1.366 local terms energy: -476.955528 where: bonds (distance) C4'-P energy: -77.995 bonds (distance) P-C4' energy: -83.831 flat angles C4'-P-C4' energy: -96.109 flat angles P-C4'-P energy: -73.677 tors. eta vs tors. theta energy: -145.343 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1572.475211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.475211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.471708 (E_RNA) where: Base-Base interactions energy: -1103.957 where: short stacking energy: -483.904 Base-Backbone interact. energy: -0.601 local terms energy: -468.913353 where: bonds (distance) C4'-P energy: -76.021 bonds (distance) P-C4' energy: -83.448 flat angles C4'-P-C4' energy: -95.749 flat angles P-C4'-P energy: -66.969 tors. eta vs tors. theta energy: -146.726 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1544.736515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.736515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.168884 (E_RNA) where: Base-Base interactions energy: -1089.417 where: short stacking energy: -481.703 Base-Backbone interact. energy: -0.654 local terms energy: -456.098535 where: bonds (distance) C4'-P energy: -77.296 bonds (distance) P-C4' energy: -71.534 flat angles C4'-P-C4' energy: -89.904 flat angles P-C4'-P energy: -69.825 tors. eta vs tors. theta energy: -147.539 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1481.170290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.170290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.061359 (E_RNA) where: Base-Base interactions energy: -1063.121 where: short stacking energy: -454.985 Base-Backbone interact. energy: 0.937 local terms energy: -420.877539 where: bonds (distance) C4'-P energy: -64.872 bonds (distance) P-C4' energy: -76.153 flat angles C4'-P-C4' energy: -94.518 flat angles P-C4'-P energy: -50.569 tors. eta vs tors. theta energy: -134.766 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1475.399153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.399153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.894540 (E_RNA) where: Base-Base interactions energy: -1045.550 where: short stacking energy: -442.263 Base-Backbone interact. energy: -1.762 local terms energy: -430.581926 where: bonds (distance) C4'-P energy: -68.742 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -90.869 flat angles P-C4'-P energy: -69.521 tors. eta vs tors. theta energy: -138.711 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1389.488335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.488335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.270025 (E_RNA) where: Base-Base interactions energy: -997.909 where: short stacking energy: -455.187 Base-Backbone interact. energy: 1.706 local terms energy: -395.067616 where: bonds (distance) C4'-P energy: -64.351 bonds (distance) P-C4' energy: -62.000 flat angles C4'-P-C4' energy: -84.675 flat angles P-C4'-P energy: -55.247 tors. eta vs tors. theta energy: -128.794 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1345.981223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.981223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.106309 (E_RNA) where: Base-Base interactions energy: -986.229 where: short stacking energy: -440.784 Base-Backbone interact. energy: -0.501 local terms energy: -361.376639 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -84.157 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -124.519 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1288.153542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.153542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.400312 (E_RNA) where: Base-Base interactions energy: -926.128 where: short stacking energy: -387.534 Base-Backbone interact. energy: -0.238 local terms energy: -362.034393 where: bonds (distance) C4'-P energy: -63.249 bonds (distance) P-C4' energy: -63.179 flat angles C4'-P-C4' energy: -72.548 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -115.501 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1113.686718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.686718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.061808 (E_RNA) where: Base-Base interactions energy: -794.760 where: short stacking energy: -345.729 Base-Backbone interact. energy: -1.569 local terms energy: -318.732304 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -78.094 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -82.923 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1108.314763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.314763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.730615 (E_RNA) where: Base-Base interactions energy: -762.914 where: short stacking energy: -309.305 Base-Backbone interact. energy: -1.254 local terms energy: -345.561977 where: bonds (distance) C4'-P energy: -67.400 bonds (distance) P-C4' energy: -72.053 flat angles C4'-P-C4' energy: -77.062 flat angles P-C4'-P energy: -52.212 tors. eta vs tors. theta energy: -76.836 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1609.859430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.859430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.487280 (E_RNA) where: Base-Base interactions energy: -1155.352 where: short stacking energy: -505.689 Base-Backbone interact. energy: -1.303 local terms energy: -453.832737 where: bonds (distance) C4'-P energy: -78.521 bonds (distance) P-C4' energy: -64.820 flat angles C4'-P-C4' energy: -97.185 flat angles P-C4'-P energy: -65.888 tors. eta vs tors. theta energy: -147.419 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1578.955700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.955700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.639604 (E_RNA) where: Base-Base interactions energy: -1108.921 where: short stacking energy: -485.005 Base-Backbone interact. energy: -1.269 local terms energy: -470.449485 where: bonds (distance) C4'-P energy: -75.742 bonds (distance) P-C4' energy: -73.539 flat angles C4'-P-C4' energy: -98.051 flat angles P-C4'-P energy: -75.881 tors. eta vs tors. theta energy: -147.237 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1546.137288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.137288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.020077 (E_RNA) where: Base-Base interactions energy: -1103.397 where: short stacking energy: -479.284 Base-Backbone interact. energy: 2.988 local terms energy: -446.611415 where: bonds (distance) C4'-P energy: -78.554 bonds (distance) P-C4' energy: -66.977 flat angles C4'-P-C4' energy: -102.595 flat angles P-C4'-P energy: -56.580 tors. eta vs tors. theta energy: -141.905 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1494.479453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.479453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.951259 (E_RNA) where: Base-Base interactions energy: -1071.748 where: short stacking energy: -455.315 Base-Backbone interact. energy: -1.181 local terms energy: -423.021682 where: bonds (distance) C4'-P energy: -75.617 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -89.341 flat angles P-C4'-P energy: -65.619 tors. eta vs tors. theta energy: -136.454 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1454.820533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.820533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.191732 (E_RNA) where: Base-Base interactions energy: -1040.323 where: short stacking energy: -462.474 Base-Backbone interact. energy: -0.467 local terms energy: -414.401387 where: bonds (distance) C4'-P energy: -70.809 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -95.128 flat angles P-C4'-P energy: -51.125 tors. eta vs tors. theta energy: -132.698 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1408.395514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.395514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.204779 (E_RNA) where: Base-Base interactions energy: -1008.802 where: short stacking energy: -433.812 Base-Backbone interact. energy: -0.556 local terms energy: -401.846993 where: bonds (distance) C4'-P energy: -61.259 bonds (distance) P-C4' energy: -70.227 flat angles C4'-P-C4' energy: -91.160 flat angles P-C4'-P energy: -61.972 tors. eta vs tors. theta energy: -117.230 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1364.177105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.177105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.408815 (E_RNA) where: Base-Base interactions energy: -958.241 where: short stacking energy: -417.917 Base-Backbone interact. energy: -1.017 local terms energy: -406.150477 where: bonds (distance) C4'-P energy: -71.459 bonds (distance) P-C4' energy: -73.469 flat angles C4'-P-C4' energy: -86.835 flat angles P-C4'-P energy: -45.377 tors. eta vs tors. theta energy: -129.011 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1276.827738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.827738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.592242 (E_RNA) where: Base-Base interactions energy: -914.454 where: short stacking energy: -382.979 Base-Backbone interact. energy: 1.069 local terms energy: -365.206840 where: bonds (distance) C4'-P energy: -65.392 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -70.993 flat angles P-C4'-P energy: -57.152 tors. eta vs tors. theta energy: -113.009 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1158.756851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.756851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.923151 (E_RNA) where: Base-Base interactions energy: -814.259 where: short stacking energy: -331.555 Base-Backbone interact. energy: -0.556 local terms energy: -345.108120 where: bonds (distance) C4'-P energy: -65.728 bonds (distance) P-C4' energy: -67.376 flat angles C4'-P-C4' energy: -77.380 flat angles P-C4'-P energy: -50.404 tors. eta vs tors. theta energy: -84.219 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1095.887428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.887428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.117688 (E_RNA) where: Base-Base interactions energy: -791.236 where: short stacking energy: -339.915 Base-Backbone interact. energy: -1.337 local terms energy: -304.544509 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -67.520 flat angles C4'-P-C4' energy: -69.929 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -80.015 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1613.754688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.754688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.057551 (E_RNA) where: Base-Base interactions energy: -1138.891 where: short stacking energy: -484.467 Base-Backbone interact. energy: -0.784 local terms energy: -474.382409 where: bonds (distance) C4'-P energy: -85.202 bonds (distance) P-C4' energy: -84.848 flat angles C4'-P-C4' energy: -90.783 flat angles P-C4'-P energy: -66.308 tors. eta vs tors. theta energy: -147.242 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1589.207714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.207714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.403293 (E_RNA) where: Base-Base interactions energy: -1116.359 where: short stacking energy: -494.815 Base-Backbone interact. energy: -0.211 local terms energy: -473.833008 where: bonds (distance) C4'-P energy: -79.010 bonds (distance) P-C4' energy: -82.431 flat angles C4'-P-C4' energy: -99.269 flat angles P-C4'-P energy: -65.933 tors. eta vs tors. theta energy: -147.191 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1530.213602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.213602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.365400 (E_RNA) where: Base-Base interactions energy: -1077.693 where: short stacking energy: -459.547 Base-Backbone interact. energy: -0.261 local terms energy: -452.411243 where: bonds (distance) C4'-P energy: -79.423 bonds (distance) P-C4' energy: -78.338 flat angles C4'-P-C4' energy: -92.220 flat angles P-C4'-P energy: -62.380 tors. eta vs tors. theta energy: -140.050 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1544.718537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.718537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.063793 (E_RNA) where: Base-Base interactions energy: -1099.916 where: short stacking energy: -462.276 Base-Backbone interact. energy: -1.962 local terms energy: -444.185992 where: bonds (distance) C4'-P energy: -77.368 bonds (distance) P-C4' energy: -77.026 flat angles C4'-P-C4' energy: -91.812 flat angles P-C4'-P energy: -53.958 tors. eta vs tors. theta energy: -144.022 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1435.110450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.110450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.517497 (E_RNA) where: Base-Base interactions energy: -1013.379 where: short stacking energy: -445.783 Base-Backbone interact. energy: -0.369 local terms energy: -421.769312 where: bonds (distance) C4'-P energy: -73.899 bonds (distance) P-C4' energy: -66.727 flat angles C4'-P-C4' energy: -93.744 flat angles P-C4'-P energy: -61.355 tors. eta vs tors. theta energy: -126.044 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1363.166190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.166190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.091768 (E_RNA) where: Base-Base interactions energy: -977.347 where: short stacking energy: -425.313 Base-Backbone interact. energy: -2.262 local terms energy: -385.482711 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -86.209 flat angles P-C4'-P energy: -50.380 tors. eta vs tors. theta energy: -121.796 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1374.659403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.659403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.140926 (E_RNA) where: Base-Base interactions energy: -978.625 where: short stacking energy: -439.027 Base-Backbone interact. energy: -0.877 local terms energy: -397.638792 where: bonds (distance) C4'-P energy: -75.819 bonds (distance) P-C4' energy: -65.445 flat angles C4'-P-C4' energy: -82.277 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -132.513 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1253.417983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.417983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.841990 (E_RNA) where: Base-Base interactions energy: -899.551 where: short stacking energy: -388.611 Base-Backbone interact. energy: -0.976 local terms energy: -354.314851 where: bonds (distance) C4'-P energy: -60.200 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -74.841 flat angles P-C4'-P energy: -55.979 tors. eta vs tors. theta energy: -107.352 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1221.091019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.091019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.006438 (E_RNA) where: Base-Base interactions energy: -865.934 where: short stacking energy: -387.185 Base-Backbone interact. energy: -2.168 local terms energy: -353.904236 where: bonds (distance) C4'-P energy: -58.537 bonds (distance) P-C4' energy: -71.860 flat angles C4'-P-C4' energy: -66.370 flat angles P-C4'-P energy: -44.471 tors. eta vs tors. theta energy: -112.666 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1076.004686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.004686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.868567 (E_RNA) where: Base-Base interactions energy: -748.316 where: short stacking energy: -301.425 Base-Backbone interact. energy: 2.941 local terms energy: -332.493859 where: bonds (distance) C4'-P energy: -57.861 bonds (distance) P-C4' energy: -75.988 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -49.610 tors. eta vs tors. theta energy: -85.585 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1599.533646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.533646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.903022 (E_RNA) where: Base-Base interactions energy: -1149.237 where: short stacking energy: -494.398 Base-Backbone interact. energy: -2.133 local terms energy: -448.533172 where: bonds (distance) C4'-P energy: -67.538 bonds (distance) P-C4' energy: -70.448 flat angles C4'-P-C4' energy: -91.745 flat angles P-C4'-P energy: -70.379 tors. eta vs tors. theta energy: -148.424 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1588.153857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.153857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.183615 (E_RNA) where: Base-Base interactions energy: -1121.433 where: short stacking energy: -465.499 Base-Backbone interact. energy: -0.594 local terms energy: -467.157010 where: bonds (distance) C4'-P energy: -73.706 bonds (distance) P-C4' energy: -80.950 flat angles C4'-P-C4' energy: -92.887 flat angles P-C4'-P energy: -70.542 tors. eta vs tors. theta energy: -149.072 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1555.559849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.559849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.496862 (E_RNA) where: Base-Base interactions energy: -1081.664 where: short stacking energy: -483.206 Base-Backbone interact. energy: -1.431 local terms energy: -473.401066 where: bonds (distance) C4'-P energy: -81.393 bonds (distance) P-C4' energy: -80.234 flat angles C4'-P-C4' energy: -95.755 flat angles P-C4'-P energy: -67.050 tors. eta vs tors. theta energy: -148.970 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1528.650412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.650412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.534400 (E_RNA) where: Base-Base interactions energy: -1070.297 where: short stacking energy: -475.968 Base-Backbone interact. energy: -0.724 local terms energy: -458.513944 where: bonds (distance) C4'-P energy: -73.032 bonds (distance) P-C4' energy: -76.807 flat angles C4'-P-C4' energy: -97.209 flat angles P-C4'-P energy: -67.065 tors. eta vs tors. theta energy: -144.400 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1445.008782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.008782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.620498 (E_RNA) where: Base-Base interactions energy: -1039.002 where: short stacking energy: -437.863 Base-Backbone interact. energy: -1.101 local terms energy: -405.517479 where: bonds (distance) C4'-P energy: -65.196 bonds (distance) P-C4' energy: -61.689 flat angles C4'-P-C4' energy: -88.507 flat angles P-C4'-P energy: -62.047 tors. eta vs tors. theta energy: -128.079 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1432.809844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.809844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.318859 (E_RNA) where: Base-Base interactions energy: -1013.313 where: short stacking energy: -436.940 Base-Backbone interact. energy: 1.092 local terms energy: -422.097854 where: bonds (distance) C4'-P energy: -66.221 bonds (distance) P-C4' energy: -74.247 flat angles C4'-P-C4' energy: -83.697 flat angles P-C4'-P energy: -62.588 tors. eta vs tors. theta energy: -135.345 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1361.636146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.636146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.032212 (E_RNA) where: Base-Base interactions energy: -959.914 where: short stacking energy: -414.666 Base-Backbone interact. energy: 0.283 local terms energy: -403.401962 where: bonds (distance) C4'-P energy: -75.493 bonds (distance) P-C4' energy: -77.905 flat angles C4'-P-C4' energy: -84.658 flat angles P-C4'-P energy: -53.957 tors. eta vs tors. theta energy: -111.390 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1272.647060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.647060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.867247 (E_RNA) where: Base-Base interactions energy: -897.775 where: short stacking energy: -380.048 Base-Backbone interact. energy: -0.350 local terms energy: -375.741723 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -81.167 flat angles C4'-P-C4' energy: -77.399 flat angles P-C4'-P energy: -47.950 tors. eta vs tors. theta energy: -112.216 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1158.891550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.891550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.320282 (E_RNA) where: Base-Base interactions energy: -813.971 where: short stacking energy: -363.642 Base-Backbone interact. energy: -1.380 local terms energy: -345.969521 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -59.532 flat angles C4'-P-C4' energy: -80.907 flat angles P-C4'-P energy: -46.978 tors. eta vs tors. theta energy: -100.047 Dist. restrs. and SS energy: 2.429 (S_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: 329 Temperature: 1.350000 Total energy: -1094.658723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.658723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.199504 (E_RNA) where: Base-Base interactions energy: -776.186 where: short stacking energy: -323.671 Base-Backbone interact. energy: -1.706 local terms energy: -320.307505 where: bonds (distance) C4'-P energy: -57.819 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -71.693 flat angles P-C4'-P energy: -54.145 tors. eta vs tors. theta energy: -84.104 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1592.336641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.336641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.053107 (E_RNA) where: Base-Base interactions energy: -1124.171 where: short stacking energy: -495.392 Base-Backbone interact. energy: 0.205 local terms energy: -470.087012 where: bonds (distance) C4'-P energy: -71.496 bonds (distance) P-C4' energy: -86.343 flat angles C4'-P-C4' energy: -96.372 flat angles P-C4'-P energy: -69.032 tors. eta vs tors. theta energy: -146.843 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1598.805421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.805421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.523889 (E_RNA) where: Base-Base interactions energy: -1131.418 where: short stacking energy: -476.638 Base-Backbone interact. energy: -0.393 local terms energy: -467.712945 where: bonds (distance) C4'-P energy: -80.944 bonds (distance) P-C4' energy: -80.653 flat angles C4'-P-C4' energy: -93.543 flat angles P-C4'-P energy: -67.387 tors. eta vs tors. theta energy: -145.185 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1517.990522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.990522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.501632 (E_RNA) where: Base-Base interactions energy: -1069.638 where: short stacking energy: -489.694 Base-Backbone interact. energy: -0.775 local terms energy: -449.089263 where: bonds (distance) C4'-P energy: -75.317 bonds (distance) P-C4' energy: -85.303 flat angles C4'-P-C4' energy: -94.965 flat angles P-C4'-P energy: -56.534 tors. eta vs tors. theta energy: -136.970 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1540.847180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.847180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.716754 (E_RNA) where: Base-Base interactions energy: -1085.061 where: short stacking energy: -464.145 Base-Backbone interact. energy: -1.417 local terms energy: -455.238965 where: bonds (distance) C4'-P energy: -74.111 bonds (distance) P-C4' energy: -83.347 flat angles C4'-P-C4' energy: -92.414 flat angles P-C4'-P energy: -64.024 tors. eta vs tors. theta energy: -141.344 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1484.976559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.976559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.393989 (E_RNA) where: Base-Base interactions energy: -1038.857 where: short stacking energy: -452.224 Base-Backbone interact. energy: -0.849 local terms energy: -446.687824 where: bonds (distance) C4'-P energy: -81.177 bonds (distance) P-C4' energy: -65.755 flat angles C4'-P-C4' energy: -92.758 flat angles P-C4'-P energy: -67.218 tors. eta vs tors. theta energy: -139.780 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1423.118743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.118743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.530352 (E_RNA) where: Base-Base interactions energy: -1006.702 where: short stacking energy: -422.162 Base-Backbone interact. energy: 0.299 local terms energy: -417.126683 where: bonds (distance) C4'-P energy: -64.179 bonds (distance) P-C4' energy: -74.709 flat angles C4'-P-C4' energy: -92.175 flat angles P-C4'-P energy: -66.586 tors. eta vs tors. theta energy: -119.478 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1304.338977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.338977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.038498 (E_RNA) where: Base-Base interactions energy: -930.231 where: short stacking energy: -393.753 Base-Backbone interact. energy: 3.046 local terms energy: -379.853710 where: bonds (distance) C4'-P energy: -64.017 bonds (distance) P-C4' energy: -76.885 flat angles C4'-P-C4' energy: -76.690 flat angles P-C4'-P energy: -49.490 tors. eta vs tors. theta energy: -112.773 Dist. restrs. and SS energy: 2.700 (S_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: 330 Temperature: 1.250000 Total energy: -1262.831459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.831459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.065314 (E_RNA) where: Base-Base interactions energy: -881.534 where: short stacking energy: -376.170 Base-Backbone interact. energy: -0.749 local terms energy: -382.782259 where: bonds (distance) C4'-P energy: -60.809 bonds (distance) P-C4' energy: -71.367 flat angles C4'-P-C4' energy: -89.384 flat angles P-C4'-P energy: -58.912 tors. eta vs tors. theta energy: -102.310 Dist. restrs. and SS energy: 2.234 (S_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: 330 Temperature: 1.300000 Total energy: -1103.520853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.520853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.047202 (E_RNA) where: Base-Base interactions energy: -782.165 where: short stacking energy: -311.064 Base-Backbone interact. energy: -1.466 local terms energy: -321.415342 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -62.457 flat angles C4'-P-C4' energy: -72.593 flat angles P-C4'-P energy: -50.800 tors. eta vs tors. theta energy: -78.007 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1073.457326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.457326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.474457 (E_RNA) where: Base-Base interactions energy: -751.574 where: short stacking energy: -327.887 Base-Backbone interact. energy: -0.823 local terms energy: -322.076998 where: bonds (distance) C4'-P energy: -60.911 bonds (distance) P-C4' energy: -71.235 flat angles C4'-P-C4' energy: -66.096 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -79.520 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1602.044632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.044632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.456418 (E_RNA) where: Base-Base interactions energy: -1144.272 where: short stacking energy: -497.277 Base-Backbone interact. energy: 1.449 local terms energy: -459.633497 where: bonds (distance) C4'-P energy: -73.935 bonds (distance) P-C4' energy: -79.357 flat angles C4'-P-C4' energy: -94.746 flat angles P-C4'-P energy: -60.428 tors. eta vs tors. theta energy: -151.167 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1587.905253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.905253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.442725 (E_RNA) where: Base-Base interactions energy: -1118.811 where: short stacking energy: -471.949 Base-Backbone interact. energy: -1.245 local terms energy: -468.386922 where: bonds (distance) C4'-P energy: -79.128 bonds (distance) P-C4' energy: -88.887 flat angles C4'-P-C4' energy: -89.311 flat angles P-C4'-P energy: -66.275 tors. eta vs tors. theta energy: -144.786 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1536.149645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.149645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.773728 (E_RNA) where: Base-Base interactions energy: -1110.957 where: short stacking energy: -464.903 Base-Backbone interact. energy: -2.268 local terms energy: -423.549328 where: bonds (distance) C4'-P energy: -68.454 bonds (distance) P-C4' energy: -62.050 flat angles C4'-P-C4' energy: -88.207 flat angles P-C4'-P energy: -62.768 tors. eta vs tors. theta energy: -142.069 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1524.727694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.727694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.714885 (E_RNA) where: Base-Base interactions energy: -1070.819 where: short stacking energy: -487.064 Base-Backbone interact. energy: -0.385 local terms energy: -454.510736 where: bonds (distance) C4'-P energy: -76.519 bonds (distance) P-C4' energy: -81.989 flat angles C4'-P-C4' energy: -96.095 flat angles P-C4'-P energy: -58.746 tors. eta vs tors. theta energy: -141.161 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1478.640967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.640967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.270771 (E_RNA) where: Base-Base interactions energy: -1048.818 where: short stacking energy: -452.032 Base-Backbone interact. energy: -0.767 local terms energy: -430.685580 where: bonds (distance) C4'-P energy: -59.369 bonds (distance) P-C4' energy: -77.231 flat angles C4'-P-C4' energy: -91.389 flat angles P-C4'-P energy: -63.504 tors. eta vs tors. theta energy: -139.193 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1442.152970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.152970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.849906 (E_RNA) where: Base-Base interactions energy: -1016.699 where: short stacking energy: -438.881 Base-Backbone interact. energy: -1.565 local terms energy: -425.586432 where: bonds (distance) C4'-P energy: -62.356 bonds (distance) P-C4' energy: -68.795 flat angles C4'-P-C4' energy: -89.062 flat angles P-C4'-P energy: -63.462 tors. eta vs tors. theta energy: -141.911 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1332.059097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.059097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.833256 (E_RNA) where: Base-Base interactions energy: -946.637 where: short stacking energy: -417.811 Base-Backbone interact. energy: -0.095 local terms energy: -387.101525 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -62.009 flat angles C4'-P-C4' energy: -88.215 flat angles P-C4'-P energy: -53.953 tors. eta vs tors. theta energy: -127.524 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1284.057927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.057927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.699689 (E_RNA) where: Base-Base interactions energy: -919.127 where: short stacking energy: -389.072 Base-Backbone interact. energy: -0.020 local terms energy: -365.552684 where: bonds (distance) C4'-P energy: -56.487 bonds (distance) P-C4' energy: -67.517 flat angles C4'-P-C4' energy: -79.045 flat angles P-C4'-P energy: -48.360 tors. eta vs tors. theta energy: -114.144 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1142.625045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.625045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.297500 (E_RNA) where: Base-Base interactions energy: -808.381 where: short stacking energy: -346.330 Base-Backbone interact. energy: -1.986 local terms energy: -332.930944 where: bonds (distance) C4'-P energy: -68.220 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -76.965 flat angles P-C4'-P energy: -50.146 tors. eta vs tors. theta energy: -90.584 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1082.067597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.067597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.020917 (E_RNA) where: Base-Base interactions energy: -746.133 where: short stacking energy: -310.709 Base-Backbone interact. energy: 2.827 local terms energy: -340.714497 where: bonds (distance) C4'-P energy: -63.872 bonds (distance) P-C4' energy: -70.822 flat angles C4'-P-C4' energy: -70.508 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -82.783 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1604.104763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.104763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.837763 (E_RNA) where: Base-Base interactions energy: -1135.620 where: short stacking energy: -490.314 Base-Backbone interact. energy: 1.497 local terms energy: -471.715477 where: bonds (distance) C4'-P energy: -88.022 bonds (distance) P-C4' energy: -83.170 flat angles C4'-P-C4' energy: -97.942 flat angles P-C4'-P energy: -61.026 tors. eta vs tors. theta energy: -141.554 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1575.794000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.794000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.043388 (E_RNA) where: Base-Base interactions energy: -1116.608 where: short stacking energy: -472.853 Base-Backbone interact. energy: -1.580 local terms energy: -457.854707 where: bonds (distance) C4'-P energy: -74.624 bonds (distance) P-C4' energy: -85.396 flat angles C4'-P-C4' energy: -89.783 flat angles P-C4'-P energy: -65.201 tors. eta vs tors. theta energy: -142.851 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1561.598085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.598085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.486144 (E_RNA) where: Base-Base interactions energy: -1104.326 where: short stacking energy: -491.196 Base-Backbone interact. energy: -0.772 local terms energy: -457.388389 where: bonds (distance) C4'-P energy: -76.818 bonds (distance) P-C4' energy: -68.941 flat angles C4'-P-C4' energy: -95.988 flat angles P-C4'-P energy: -64.927 tors. eta vs tors. theta energy: -150.715 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1507.670172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.670172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.036661 (E_RNA) where: Base-Base interactions energy: -1074.708 where: short stacking energy: -463.174 Base-Backbone interact. energy: 1.047 local terms energy: -435.375241 where: bonds (distance) C4'-P energy: -83.839 bonds (distance) P-C4' energy: -61.748 flat angles C4'-P-C4' energy: -97.502 flat angles P-C4'-P energy: -56.318 tors. eta vs tors. theta energy: -135.969 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1518.422956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.422956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.433905 (E_RNA) where: Base-Base interactions energy: -1084.189 where: short stacking energy: -466.611 Base-Backbone interact. energy: -0.545 local terms energy: -434.699522 where: bonds (distance) C4'-P energy: -72.546 bonds (distance) P-C4' energy: -80.309 flat angles C4'-P-C4' energy: -88.057 flat angles P-C4'-P energy: -53.631 tors. eta vs tors. theta energy: -140.157 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1439.163621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.163621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.404676 (E_RNA) where: Base-Base interactions energy: -1042.910 where: short stacking energy: -461.364 Base-Backbone interact. energy: -2.024 local terms energy: -396.470296 where: bonds (distance) C4'-P energy: -58.439 bonds (distance) P-C4' energy: -79.089 flat angles C4'-P-C4' energy: -80.118 flat angles P-C4'-P energy: -52.127 tors. eta vs tors. theta energy: -126.698 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1380.315159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.315159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.322860 (E_RNA) where: Base-Base interactions energy: -970.973 where: short stacking energy: -434.536 Base-Backbone interact. energy: -0.212 local terms energy: -410.138301 where: bonds (distance) C4'-P energy: -63.065 bonds (distance) P-C4' energy: -78.227 flat angles C4'-P-C4' energy: -85.166 flat angles P-C4'-P energy: -61.567 tors. eta vs tors. theta energy: -122.113 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1281.985070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.985070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.160132 (E_RNA) where: Base-Base interactions energy: -909.661 where: short stacking energy: -390.117 Base-Backbone interact. energy: 1.370 local terms energy: -374.869177 where: bonds (distance) C4'-P energy: -62.059 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -78.718 flat angles P-C4'-P energy: -60.178 tors. eta vs tors. theta energy: -118.391 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1173.554396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.554396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.247103 (E_RNA) where: Base-Base interactions energy: -839.539 where: short stacking energy: -359.554 Base-Backbone interact. energy: -1.454 local terms energy: -334.254365 where: bonds (distance) C4'-P energy: -54.654 bonds (distance) P-C4' energy: -63.558 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -49.932 tors. eta vs tors. theta energy: -103.342 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1090.890058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.890058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.930130 (E_RNA) where: Base-Base interactions energy: -754.350 where: short stacking energy: -322.230 Base-Backbone interact. energy: -1.588 local terms energy: -337.992152 where: bonds (distance) C4'-P energy: -68.950 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -80.221 flat angles P-C4'-P energy: -51.627 tors. eta vs tors. theta energy: -79.097 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1615.392360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.392360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.637297 (E_RNA) where: Base-Base interactions energy: -1141.971 where: short stacking energy: -496.944 Base-Backbone interact. energy: -2.858 local terms energy: -472.808458 where: bonds (distance) C4'-P energy: -78.670 bonds (distance) P-C4' energy: -76.005 flat angles C4'-P-C4' energy: -100.034 flat angles P-C4'-P energy: -65.197 tors. eta vs tors. theta energy: -152.901 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1576.944820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.944820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.226663 (E_RNA) where: Base-Base interactions energy: -1123.760 where: short stacking energy: -484.423 Base-Backbone interact. energy: -0.883 local terms energy: -453.583585 where: bonds (distance) C4'-P energy: -69.337 bonds (distance) P-C4' energy: -78.796 flat angles C4'-P-C4' energy: -93.101 flat angles P-C4'-P energy: -67.182 tors. eta vs tors. theta energy: -145.168 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1538.354054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.354054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.606579 (E_RNA) where: Base-Base interactions energy: -1079.969 where: short stacking energy: -477.230 Base-Backbone interact. energy: -1.644 local terms energy: -456.992936 where: bonds (distance) C4'-P energy: -85.480 bonds (distance) P-C4' energy: -69.502 flat angles C4'-P-C4' energy: -92.819 flat angles P-C4'-P energy: -63.557 tors. eta vs tors. theta energy: -145.635 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1503.388982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.388982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.585484 (E_RNA) where: Base-Base interactions energy: -1081.884 where: short stacking energy: -468.040 Base-Backbone interact. energy: -1.897 local terms energy: -420.804886 where: bonds (distance) C4'-P energy: -78.186 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -86.710 flat angles P-C4'-P energy: -55.483 tors. eta vs tors. theta energy: -139.471 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1474.130049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.130049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.870074 (E_RNA) where: Base-Base interactions energy: -1042.209 where: short stacking energy: -433.378 Base-Backbone interact. energy: -0.005 local terms energy: -433.656504 where: bonds (distance) C4'-P energy: -70.430 bonds (distance) P-C4' energy: -80.977 flat angles C4'-P-C4' energy: -91.204 flat angles P-C4'-P energy: -55.377 tors. eta vs tors. theta energy: -135.668 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1392.795528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.795528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.923584 (E_RNA) where: Base-Base interactions energy: -994.849 where: short stacking energy: -421.982 Base-Backbone interact. energy: -0.730 local terms energy: -398.344451 where: bonds (distance) C4'-P energy: -70.535 bonds (distance) P-C4' energy: -63.477 flat angles C4'-P-C4' energy: -82.242 flat angles P-C4'-P energy: -57.534 tors. eta vs tors. theta energy: -124.556 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1391.364041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.364041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.934935 (E_RNA) where: Base-Base interactions energy: -981.748 where: short stacking energy: -425.805 Base-Backbone interact. energy: -0.782 local terms energy: -410.404053 where: bonds (distance) C4'-P energy: -77.174 bonds (distance) P-C4' energy: -63.640 flat angles C4'-P-C4' energy: -83.814 flat angles P-C4'-P energy: -67.341 tors. eta vs tors. theta energy: -118.435 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1287.512999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.512999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.640284 (E_RNA) where: Base-Base interactions energy: -917.340 where: short stacking energy: -398.157 Base-Backbone interact. energy: -0.905 local terms energy: -371.394987 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -72.042 flat angles C4'-P-C4' energy: -76.746 flat angles P-C4'-P energy: -60.699 tors. eta vs tors. theta energy: -108.484 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1128.248218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.248218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.026033 (E_RNA) where: Base-Base interactions energy: -781.312 where: short stacking energy: -319.466 Base-Backbone interact. energy: -0.755 local terms energy: -346.958243 where: bonds (distance) C4'-P energy: -67.767 bonds (distance) P-C4' energy: -62.051 flat angles C4'-P-C4' energy: -70.375 flat angles P-C4'-P energy: -59.059 tors. eta vs tors. theta energy: -87.707 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1074.469521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.469521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.328211 (E_RNA) where: Base-Base interactions energy: -750.240 where: short stacking energy: -314.144 Base-Backbone interact. energy: 0.132 local terms energy: -325.220026 where: bonds (distance) C4'-P energy: -61.758 bonds (distance) P-C4' energy: -69.715 flat angles C4'-P-C4' energy: -69.812 flat angles P-C4'-P energy: -54.130 tors. eta vs tors. theta energy: -69.804 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1633.093356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.093356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.277885 (E_RNA) where: Base-Base interactions energy: -1154.363 where: short stacking energy: -501.489 Base-Backbone interact. energy: 0.481 local terms energy: -480.395854 where: bonds (distance) C4'-P energy: -79.546 bonds (distance) P-C4' energy: -86.954 flat angles C4'-P-C4' energy: -97.157 flat angles P-C4'-P energy: -67.200 tors. eta vs tors. theta energy: -149.539 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1560.635484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.635484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.585498 (E_RNA) where: Base-Base interactions energy: -1116.236 where: short stacking energy: -494.869 Base-Backbone interact. energy: -1.262 local terms energy: -444.087426 where: bonds (distance) C4'-P energy: -62.024 bonds (distance) P-C4' energy: -80.887 flat angles C4'-P-C4' energy: -85.453 flat angles P-C4'-P energy: -71.874 tors. eta vs tors. theta energy: -143.850 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1513.656051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.656051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.060137 (E_RNA) where: Base-Base interactions energy: -1066.816 where: short stacking energy: -470.754 Base-Backbone interact. energy: -1.088 local terms energy: -447.155788 where: bonds (distance) C4'-P energy: -78.468 bonds (distance) P-C4' energy: -77.548 flat angles C4'-P-C4' energy: -87.147 flat angles P-C4'-P energy: -63.413 tors. eta vs tors. theta energy: -140.580 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1479.624088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.624088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.503827 (E_RNA) where: Base-Base interactions energy: -1087.878 where: short stacking energy: -458.103 Base-Backbone interact. energy: 1.986 local terms energy: -396.611569 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -73.101 flat angles C4'-P-C4' energy: -87.934 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -134.508 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1512.211272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.211272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.711873 (E_RNA) where: Base-Base interactions energy: -1059.726 where: short stacking energy: -476.871 Base-Backbone interact. energy: -0.625 local terms energy: -453.360587 where: bonds (distance) C4'-P energy: -80.323 bonds (distance) P-C4' energy: -72.018 flat angles C4'-P-C4' energy: -92.110 flat angles P-C4'-P energy: -64.979 tors. eta vs tors. theta energy: -143.929 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1380.615694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.615694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.711733 (E_RNA) where: Base-Base interactions energy: -999.203 where: short stacking energy: -431.694 Base-Backbone interact. energy: 0.304 local terms energy: -382.812207 where: bonds (distance) C4'-P energy: -58.729 bonds (distance) P-C4' energy: -67.545 flat angles C4'-P-C4' energy: -79.319 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -120.328 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1369.965735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.965735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.102453 (E_RNA) where: Base-Base interactions energy: -977.215 where: short stacking energy: -420.888 Base-Backbone interact. energy: -0.789 local terms energy: -393.098390 where: bonds (distance) C4'-P energy: -72.784 bonds (distance) P-C4' energy: -64.473 flat angles C4'-P-C4' energy: -80.202 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -129.891 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1325.479902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.479902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.011582 (E_RNA) where: Base-Base interactions energy: -935.168 where: short stacking energy: -395.031 Base-Backbone interact. energy: -1.136 local terms energy: -390.707601 where: bonds (distance) C4'-P energy: -62.002 bonds (distance) P-C4' energy: -75.511 flat angles C4'-P-C4' energy: -80.506 flat angles P-C4'-P energy: -59.447 tors. eta vs tors. theta energy: -113.240 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1170.233381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.233381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.464207 (E_RNA) where: Base-Base interactions energy: -837.180 where: short stacking energy: -353.559 Base-Backbone interact. energy: -0.860 local terms energy: -333.423798 where: bonds (distance) C4'-P energy: -61.812 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -76.516 flat angles P-C4'-P energy: -48.268 tors. eta vs tors. theta energy: -88.692 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1066.390715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.390715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.148898 (E_RNA) where: Base-Base interactions energy: -745.765 where: short stacking energy: -305.718 Base-Backbone interact. energy: -3.292 local terms energy: -318.092555 where: bonds (distance) C4'-P energy: -65.651 bonds (distance) P-C4' energy: -65.090 flat angles C4'-P-C4' energy: -69.837 flat angles P-C4'-P energy: -45.532 tors. eta vs tors. theta energy: -71.983 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1613.905688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.905688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.189171 (E_RNA) where: Base-Base interactions energy: -1141.206 where: short stacking energy: -483.933 Base-Backbone interact. energy: -2.189 local terms energy: -471.794842 where: bonds (distance) C4'-P energy: -80.259 bonds (distance) P-C4' energy: -81.567 flat angles C4'-P-C4' energy: -103.573 flat angles P-C4'-P energy: -59.843 tors. eta vs tors. theta energy: -146.552 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1572.452242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.452242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.200982 (E_RNA) where: Base-Base interactions energy: -1116.360 where: short stacking energy: -490.492 Base-Backbone interact. energy: -0.382 local terms energy: -456.459007 where: bonds (distance) C4'-P energy: -82.180 bonds (distance) P-C4' energy: -73.352 flat angles C4'-P-C4' energy: -98.121 flat angles P-C4'-P energy: -53.206 tors. eta vs tors. theta energy: -149.601 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1513.173872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.173872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.292123 (E_RNA) where: Base-Base interactions energy: -1075.821 where: short stacking energy: -464.217 Base-Backbone interact. energy: -2.202 local terms energy: -437.268971 where: bonds (distance) C4'-P energy: -78.457 bonds (distance) P-C4' energy: -71.447 flat angles C4'-P-C4' energy: -98.170 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -134.547 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1483.549052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.549052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.729762 (E_RNA) where: Base-Base interactions energy: -1051.610 where: short stacking energy: -471.394 Base-Backbone interact. energy: -1.236 local terms energy: -431.884574 where: bonds (distance) C4'-P energy: -72.021 bonds (distance) P-C4' energy: -77.772 flat angles C4'-P-C4' energy: -90.921 flat angles P-C4'-P energy: -54.491 tors. eta vs tors. theta energy: -136.679 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1490.587665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.587665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.964873 (E_RNA) where: Base-Base interactions energy: -1083.016 where: short stacking energy: -459.262 Base-Backbone interact. energy: -1.209 local terms energy: -407.740174 where: bonds (distance) C4'-P energy: -68.922 bonds (distance) P-C4' energy: -71.365 flat angles C4'-P-C4' energy: -77.394 flat angles P-C4'-P energy: -49.435 tors. eta vs tors. theta energy: -140.625 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1409.089734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.089734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.189824 (E_RNA) where: Base-Base interactions energy: -991.250 where: short stacking energy: -437.974 Base-Backbone interact. energy: -1.534 local terms energy: -419.405733 where: bonds (distance) C4'-P energy: -72.654 bonds (distance) P-C4' energy: -79.186 flat angles C4'-P-C4' energy: -88.281 flat angles P-C4'-P energy: -52.507 tors. eta vs tors. theta energy: -126.778 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1401.071677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.071677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.723316 (E_RNA) where: Base-Base interactions energy: -1000.879 where: short stacking energy: -436.047 Base-Backbone interact. energy: -0.426 local terms energy: -401.418223 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -67.985 flat angles C4'-P-C4' energy: -89.870 flat angles P-C4'-P energy: -57.814 tors. eta vs tors. theta energy: -132.512 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1281.355893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.355893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.519141 (E_RNA) where: Base-Base interactions energy: -893.072 where: short stacking energy: -399.346 Base-Backbone interact. energy: -0.872 local terms energy: -388.574933 where: bonds (distance) C4'-P energy: -61.073 bonds (distance) P-C4' energy: -77.427 flat angles C4'-P-C4' energy: -80.908 flat angles P-C4'-P energy: -47.934 tors. eta vs tors. theta energy: -121.234 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1158.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.313068 (E_RNA) where: Base-Base interactions energy: -804.656 where: short stacking energy: -343.771 Base-Backbone interact. energy: 0.145 local terms energy: -354.802531 where: bonds (distance) C4'-P energy: -59.461 bonds (distance) P-C4' energy: -68.266 flat angles C4'-P-C4' energy: -76.899 flat angles P-C4'-P energy: -62.462 tors. eta vs tors. theta energy: -87.714 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1071.097550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.097550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.394003 (E_RNA) where: Base-Base interactions energy: -762.012 where: short stacking energy: -314.104 Base-Backbone interact. energy: 0.728 local terms energy: -312.109477 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -69.915 flat angles C4'-P-C4' energy: -79.468 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -76.461 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1586.713737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.713737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.759181 (E_RNA) where: Base-Base interactions energy: -1119.006 where: short stacking energy: -490.974 Base-Backbone interact. energy: -1.749 local terms energy: -467.004652 where: bonds (distance) C4'-P energy: -79.595 bonds (distance) P-C4' energy: -80.376 flat angles C4'-P-C4' energy: -100.652 flat angles P-C4'-P energy: -62.864 tors. eta vs tors. theta energy: -143.517 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1569.462880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.462880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.601725 (E_RNA) where: Base-Base interactions energy: -1114.715 where: short stacking energy: -479.539 Base-Backbone interact. energy: -0.585 local terms energy: -456.301390 where: bonds (distance) C4'-P energy: -72.703 bonds (distance) P-C4' energy: -83.960 flat angles C4'-P-C4' energy: -93.526 flat angles P-C4'-P energy: -61.294 tors. eta vs tors. theta energy: -144.818 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1480.522038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.522038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.782471 (E_RNA) where: Base-Base interactions energy: -1040.012 where: short stacking energy: -448.967 Base-Backbone interact. energy: -1.257 local terms energy: -439.513445 where: bonds (distance) C4'-P energy: -77.989 bonds (distance) P-C4' energy: -66.668 flat angles C4'-P-C4' energy: -93.855 flat angles P-C4'-P energy: -65.851 tors. eta vs tors. theta energy: -135.150 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1502.328640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.328640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.657540 (E_RNA) where: Base-Base interactions energy: -1069.826 where: short stacking energy: -453.359 Base-Backbone interact. energy: -0.410 local terms energy: -432.421958 where: bonds (distance) C4'-P energy: -69.480 bonds (distance) P-C4' energy: -75.140 flat angles C4'-P-C4' energy: -85.579 flat angles P-C4'-P energy: -64.226 tors. eta vs tors. theta energy: -137.997 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1474.909733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.909733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.284313 (E_RNA) where: Base-Base interactions energy: -1031.399 where: short stacking energy: -452.418 Base-Backbone interact. energy: -0.245 local terms energy: -443.639946 where: bonds (distance) C4'-P energy: -80.440 bonds (distance) P-C4' energy: -77.381 flat angles C4'-P-C4' energy: -89.001 flat angles P-C4'-P energy: -59.635 tors. eta vs tors. theta energy: -137.184 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1390.974914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.974914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.775627 (E_RNA) where: Base-Base interactions energy: -990.516 where: short stacking energy: -419.636 Base-Backbone interact. energy: -2.031 local terms energy: -400.228824 where: bonds (distance) C4'-P energy: -67.883 bonds (distance) P-C4' energy: -72.361 flat angles C4'-P-C4' energy: -75.345 flat angles P-C4'-P energy: -59.859 tors. eta vs tors. theta energy: -124.781 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1407.693874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.693874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.543094 (E_RNA) where: Base-Base interactions energy: -1004.849 where: short stacking energy: -444.042 Base-Backbone interact. energy: -0.748 local terms energy: -404.945916 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -74.001 flat angles C4'-P-C4' energy: -86.830 flat angles P-C4'-P energy: -57.418 tors. eta vs tors. theta energy: -134.735 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1355.839346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.839346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.890251 (E_RNA) where: Base-Base interactions energy: -961.937 where: short stacking energy: -417.123 Base-Backbone interact. energy: 1.773 local terms energy: -396.725939 where: bonds (distance) C4'-P energy: -64.822 bonds (distance) P-C4' energy: -63.648 flat angles C4'-P-C4' energy: -84.652 flat angles P-C4'-P energy: -53.179 tors. eta vs tors. theta energy: -130.426 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1181.531028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.531028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.552454 (E_RNA) where: Base-Base interactions energy: -825.365 where: short stacking energy: -364.263 Base-Backbone interact. energy: -1.344 local terms energy: -355.843192 where: bonds (distance) C4'-P energy: -54.660 bonds (distance) P-C4' energy: -65.846 flat angles C4'-P-C4' energy: -85.566 flat angles P-C4'-P energy: -49.872 tors. eta vs tors. theta energy: -99.899 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1109.731533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.731533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.734641 (E_RNA) where: Base-Base interactions energy: -785.418 where: short stacking energy: -323.984 Base-Backbone interact. energy: 3.640 local terms energy: -328.956221 where: bonds (distance) C4'-P energy: -70.978 bonds (distance) P-C4' energy: -64.552 flat angles C4'-P-C4' energy: -72.152 flat angles P-C4'-P energy: -48.419 tors. eta vs tors. theta energy: -72.856 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1587.643508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.643508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.803932 (E_RNA) where: Base-Base interactions energy: -1138.448 where: short stacking energy: -500.729 Base-Backbone interact. energy: -1.118 local terms energy: -450.237331 where: bonds (distance) C4'-P energy: -78.270 bonds (distance) P-C4' energy: -63.435 flat angles C4'-P-C4' energy: -94.252 flat angles P-C4'-P energy: -66.152 tors. eta vs tors. theta energy: -148.128 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1589.201987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.201987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.345506 (E_RNA) where: Base-Base interactions energy: -1110.006 where: short stacking energy: -477.999 Base-Backbone interact. energy: -1.110 local terms energy: -480.229360 where: bonds (distance) C4'-P energy: -82.486 bonds (distance) P-C4' energy: -87.569 flat angles C4'-P-C4' energy: -97.535 flat angles P-C4'-P energy: -67.652 tors. eta vs tors. theta energy: -144.988 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1477.523067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.523067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.041770 (E_RNA) where: Base-Base interactions energy: -1057.541 where: short stacking energy: -453.337 Base-Backbone interact. energy: -0.479 local terms energy: -420.022454 where: bonds (distance) C4'-P energy: -74.804 bonds (distance) P-C4' energy: -65.987 flat angles C4'-P-C4' energy: -88.171 flat angles P-C4'-P energy: -63.576 tors. eta vs tors. theta energy: -127.484 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1489.096990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.096990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.663007 (E_RNA) where: Base-Base interactions energy: -1054.138 where: short stacking energy: -454.410 Base-Backbone interact. energy: -0.644 local terms energy: -435.881172 where: bonds (distance) C4'-P energy: -67.660 bonds (distance) P-C4' energy: -66.691 flat angles C4'-P-C4' energy: -96.875 flat angles P-C4'-P energy: -64.607 tors. eta vs tors. theta energy: -140.048 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1459.886153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.886153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.414855 (E_RNA) where: Base-Base interactions energy: -1026.141 where: short stacking energy: -465.187 Base-Backbone interact. energy: -0.776 local terms energy: -434.497752 where: bonds (distance) C4'-P energy: -74.649 bonds (distance) P-C4' energy: -74.113 flat angles C4'-P-C4' energy: -90.490 flat angles P-C4'-P energy: -60.760 tors. eta vs tors. theta energy: -134.486 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1411.750726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.750726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.867636 (E_RNA) where: Base-Base interactions energy: -1007.081 where: short stacking energy: -429.019 Base-Backbone interact. energy: -0.789 local terms energy: -406.997721 where: bonds (distance) C4'-P energy: -64.713 bonds (distance) P-C4' energy: -73.800 flat angles C4'-P-C4' energy: -87.867 flat angles P-C4'-P energy: -53.696 tors. eta vs tors. theta energy: -126.921 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1368.893391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.893391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.306520 (E_RNA) where: Base-Base interactions energy: -970.624 where: short stacking energy: -414.064 Base-Backbone interact. energy: -0.688 local terms energy: -398.994334 where: bonds (distance) C4'-P energy: -68.802 bonds (distance) P-C4' energy: -65.093 flat angles C4'-P-C4' energy: -81.176 flat angles P-C4'-P energy: -65.222 tors. eta vs tors. theta energy: -118.702 Dist. restrs. and SS energy: 1.413 (S_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: 337 Temperature: 1.250000 Total energy: -1334.572409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.572409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.675092 (E_RNA) where: Base-Base interactions energy: -941.526 where: short stacking energy: -409.794 Base-Backbone interact. energy: -0.248 local terms energy: -394.900667 where: bonds (distance) C4'-P energy: -63.058 bonds (distance) P-C4' energy: -61.941 flat angles C4'-P-C4' energy: -91.669 flat angles P-C4'-P energy: -57.059 tors. eta vs tors. theta energy: -121.174 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1157.643134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.643134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.697585 (E_RNA) where: Base-Base interactions energy: -810.747 where: short stacking energy: -340.034 Base-Backbone interact. energy: 2.819 local terms energy: -350.769221 where: bonds (distance) C4'-P energy: -63.493 bonds (distance) P-C4' energy: -60.608 flat angles C4'-P-C4' energy: -77.906 flat angles P-C4'-P energy: -56.023 tors. eta vs tors. theta energy: -92.738 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1099.532384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.532384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.372930 (E_RNA) where: Base-Base interactions energy: -768.792 where: short stacking energy: -333.560 Base-Backbone interact. energy: -1.675 local terms energy: -329.906298 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -71.409 flat angles C4'-P-C4' energy: -77.489 flat angles P-C4'-P energy: -48.925 tors. eta vs tors. theta energy: -88.052 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1603.225723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.225723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.889523 (E_RNA) where: Base-Base interactions energy: -1125.171 where: short stacking energy: -480.164 Base-Backbone interact. energy: -0.758 local terms energy: -479.960293 where: bonds (distance) C4'-P energy: -84.445 bonds (distance) P-C4' energy: -79.464 flat angles C4'-P-C4' energy: -99.184 flat angles P-C4'-P energy: -70.637 tors. eta vs tors. theta energy: -146.231 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1573.561136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.561136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.881991 (E_RNA) where: Base-Base interactions energy: -1085.093 where: short stacking energy: -470.798 Base-Backbone interact. energy: -1.003 local terms energy: -487.786855 where: bonds (distance) C4'-P energy: -84.094 bonds (distance) P-C4' energy: -81.609 flat angles C4'-P-C4' energy: -101.900 flat angles P-C4'-P energy: -76.180 tors. eta vs tors. theta energy: -144.004 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1514.192081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.192081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.510027 (E_RNA) where: Base-Base interactions energy: -1085.114 where: short stacking energy: -474.524 Base-Backbone interact. energy: -0.369 local terms energy: -429.026783 where: bonds (distance) C4'-P energy: -73.992 bonds (distance) P-C4' energy: -71.343 flat angles C4'-P-C4' energy: -94.778 flat angles P-C4'-P energy: -54.817 tors. eta vs tors. theta energy: -134.096 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1472.574410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.574410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.778743 (E_RNA) where: Base-Base interactions energy: -1058.657 where: short stacking energy: -452.025 Base-Backbone interact. energy: -0.507 local terms energy: -414.614482 where: bonds (distance) C4'-P energy: -61.546 bonds (distance) P-C4' energy: -75.163 flat angles C4'-P-C4' energy: -93.705 flat angles P-C4'-P energy: -53.109 tors. eta vs tors. theta energy: -131.091 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1481.616921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.616921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.195364 (E_RNA) where: Base-Base interactions energy: -1071.107 where: short stacking energy: -445.659 Base-Backbone interact. energy: -0.479 local terms energy: -411.609662 where: bonds (distance) C4'-P energy: -80.489 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -83.340 flat angles P-C4'-P energy: -57.206 tors. eta vs tors. theta energy: -135.140 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1428.020242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.020242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.256354 (E_RNA) where: Base-Base interactions energy: -1026.214 where: short stacking energy: -436.178 Base-Backbone interact. energy: -1.445 local terms energy: -401.597425 where: bonds (distance) C4'-P energy: -72.947 bonds (distance) P-C4' energy: -61.405 flat angles C4'-P-C4' energy: -84.963 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -132.488 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1364.009165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.009165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.741680 (E_RNA) where: Base-Base interactions energy: -964.577 where: short stacking energy: -441.386 Base-Backbone interact. energy: -1.357 local terms energy: -398.808059 where: bonds (distance) C4'-P energy: -75.546 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -84.589 flat angles P-C4'-P energy: -51.835 tors. eta vs tors. theta energy: -127.674 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1330.499355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.499355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.126072 (E_RNA) where: Base-Base interactions energy: -922.941 where: short stacking energy: -403.940 Base-Backbone interact. energy: 0.141 local terms energy: -409.326190 where: bonds (distance) C4'-P energy: -74.468 bonds (distance) P-C4' energy: -60.968 flat angles C4'-P-C4' energy: -91.505 flat angles P-C4'-P energy: -61.592 tors. eta vs tors. theta energy: -120.794 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1108.568751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.568751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.283994 (E_RNA) where: Base-Base interactions energy: -785.324 where: short stacking energy: -321.379 Base-Backbone interact. energy: 1.160 local terms energy: -325.119567 where: bonds (distance) C4'-P energy: -61.987 bonds (distance) P-C4' energy: -83.758 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -49.897 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1112.618156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.618156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.247012 (E_RNA) where: Base-Base interactions energy: -782.081 where: short stacking energy: -330.758 Base-Backbone interact. energy: 0.571 local terms energy: -331.737403 where: bonds (distance) C4'-P energy: -68.383 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -67.159 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -98.924 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1596.065171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.065171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.969836 (E_RNA) where: Base-Base interactions energy: -1142.926 where: short stacking energy: -502.663 Base-Backbone interact. energy: -0.836 local terms energy: -455.208114 where: bonds (distance) C4'-P energy: -76.397 bonds (distance) P-C4' energy: -78.396 flat angles C4'-P-C4' energy: -92.956 flat angles P-C4'-P energy: -56.077 tors. eta vs tors. theta energy: -151.383 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1586.883271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.883271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.347142 (E_RNA) where: Base-Base interactions energy: -1125.582 where: short stacking energy: -495.252 Base-Backbone interact. energy: -1.666 local terms energy: -460.098620 where: bonds (distance) C4'-P energy: -72.129 bonds (distance) P-C4' energy: -71.605 flat angles C4'-P-C4' energy: -94.532 flat angles P-C4'-P energy: -74.830 tors. eta vs tors. theta energy: -147.003 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1526.982799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.982799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.806175 (E_RNA) where: Base-Base interactions energy: -1079.561 where: short stacking energy: -472.980 Base-Backbone interact. energy: -1.429 local terms energy: -446.816351 where: bonds (distance) C4'-P energy: -83.434 bonds (distance) P-C4' energy: -66.663 flat angles C4'-P-C4' energy: -93.933 flat angles P-C4'-P energy: -56.012 tors. eta vs tors. theta energy: -146.775 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1511.856347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.856347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.141874 (E_RNA) where: Base-Base interactions energy: -1089.994 where: short stacking energy: -455.701 Base-Backbone interact. energy: 0.118 local terms energy: -423.265756 where: bonds (distance) C4'-P energy: -71.674 bonds (distance) P-C4' energy: -76.296 flat angles C4'-P-C4' energy: -83.268 flat angles P-C4'-P energy: -54.966 tors. eta vs tors. theta energy: -137.062 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. 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: -1417.108632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.108632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.462570 (E_RNA) where: Base-Base interactions energy: -1010.259 where: short stacking energy: -443.647 Base-Backbone interact. energy: -0.482 local terms energy: -406.721327 where: bonds (distance) C4'-P energy: -83.888 bonds (distance) P-C4' energy: -69.938 flat angles C4'-P-C4' energy: -88.876 flat angles P-C4'-P energy: -44.703 tors. eta vs tors. theta energy: -119.316 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1379.922619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.922619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.317402 (E_RNA) where: Base-Base interactions energy: -977.709 where: short stacking energy: -421.130 Base-Backbone interact. energy: 3.343 local terms energy: -406.951672 where: bonds (distance) C4'-P energy: -74.656 bonds (distance) P-C4' energy: -74.794 flat angles C4'-P-C4' energy: -86.518 flat angles P-C4'-P energy: -45.749 tors. eta vs tors. theta energy: -125.234 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1353.818592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.818592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.561899 (E_RNA) where: Base-Base interactions energy: -945.418 where: short stacking energy: -418.027 Base-Backbone interact. energy: -0.513 local terms energy: -409.630793 where: bonds (distance) C4'-P energy: -72.613 bonds (distance) P-C4' energy: -76.599 flat angles C4'-P-C4' energy: -87.198 flat angles P-C4'-P energy: -50.743 tors. eta vs tors. theta energy: -122.478 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1330.192959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.192959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.231350 (E_RNA) where: Base-Base interactions energy: -951.189 where: short stacking energy: -427.880 Base-Backbone interact. energy: -0.561 local terms energy: -379.481831 where: bonds (distance) C4'-P energy: -56.249 bonds (distance) P-C4' energy: -73.947 flat angles C4'-P-C4' energy: -84.029 flat angles P-C4'-P energy: -49.499 tors. eta vs tors. theta energy: -115.758 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1111.966697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.966697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.317672 (E_RNA) where: Base-Base interactions energy: -784.212 where: short stacking energy: -338.015 Base-Backbone interact. energy: -1.274 local terms energy: -328.831533 where: bonds (distance) C4'-P energy: -68.181 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -77.006 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -86.038 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1074.801594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.801594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.551065 (E_RNA) where: Base-Base interactions energy: -762.409 where: short stacking energy: -309.614 Base-Backbone interact. energy: -1.699 local terms energy: -312.443009 where: bonds (distance) C4'-P energy: -53.169 bonds (distance) P-C4' energy: -65.103 flat angles C4'-P-C4' energy: -66.457 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -86.457 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1609.540794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.540794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.573579 (E_RNA) where: Base-Base interactions energy: -1130.894 where: short stacking energy: -503.426 Base-Backbone interact. energy: -2.640 local terms energy: -478.039725 where: bonds (distance) C4'-P energy: -67.601 bonds (distance) P-C4' energy: -84.256 flat angles C4'-P-C4' energy: -97.109 flat angles P-C4'-P energy: -78.322 tors. eta vs tors. theta energy: -150.751 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1561.942575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.942575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.241235 (E_RNA) where: Base-Base interactions energy: -1117.698 where: short stacking energy: -501.185 Base-Backbone interact. energy: -2.635 local terms energy: -442.907585 where: bonds (distance) C4'-P energy: -71.994 bonds (distance) P-C4' energy: -80.498 flat angles C4'-P-C4' energy: -91.319 flat angles P-C4'-P energy: -55.840 tors. eta vs tors. theta energy: -143.256 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1516.372081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.372081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.513162 (E_RNA) where: Base-Base interactions energy: -1092.330 where: short stacking energy: -479.013 Base-Backbone interact. energy: -0.598 local terms energy: -424.585026 where: bonds (distance) C4'-P energy: -67.687 bonds (distance) P-C4' energy: -65.506 flat angles C4'-P-C4' energy: -89.264 flat angles P-C4'-P energy: -61.351 tors. eta vs tors. theta energy: -140.777 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1529.492414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.492414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.762563 (E_RNA) where: Base-Base interactions energy: -1071.351 where: short stacking energy: -462.419 Base-Backbone interact. energy: -0.606 local terms energy: -458.806299 where: bonds (distance) C4'-P energy: -82.096 bonds (distance) P-C4' energy: -74.489 flat angles C4'-P-C4' energy: -93.056 flat angles P-C4'-P energy: -61.614 tors. eta vs tors. theta energy: -147.551 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1416.740827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.740827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.425765 (E_RNA) where: Base-Base interactions energy: -984.704 where: short stacking energy: -437.098 Base-Backbone interact. energy: -0.869 local terms energy: -432.852392 where: bonds (distance) C4'-P energy: -73.357 bonds (distance) P-C4' energy: -76.004 flat angles C4'-P-C4' energy: -88.208 flat angles P-C4'-P energy: -64.675 tors. eta vs tors. theta energy: -130.609 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1366.540326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.540326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.830773 (E_RNA) where: Base-Base interactions energy: -962.170 where: short stacking energy: -427.990 Base-Backbone interact. energy: -0.205 local terms energy: -405.455149 where: bonds (distance) C4'-P energy: -69.784 bonds (distance) P-C4' energy: -76.725 flat angles C4'-P-C4' energy: -86.610 flat angles P-C4'-P energy: -51.709 tors. eta vs tors. theta energy: -120.627 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1387.881819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.881819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.766123 (E_RNA) where: Base-Base interactions energy: -991.035 where: short stacking energy: -414.033 Base-Backbone interact. energy: 1.000 local terms energy: -399.731388 where: bonds (distance) C4'-P energy: -68.506 bonds (distance) P-C4' energy: -71.080 flat angles C4'-P-C4' energy: -89.545 flat angles P-C4'-P energy: -52.619 tors. eta vs tors. theta energy: -117.982 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1328.552392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.552392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.399024 (E_RNA) where: Base-Base interactions energy: -935.040 where: short stacking energy: -394.126 Base-Backbone interact. energy: -1.349 local terms energy: -393.009876 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -75.748 flat angles C4'-P-C4' energy: -87.509 flat angles P-C4'-P energy: -57.170 tors. eta vs tors. theta energy: -119.398 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1130.359832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.359832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.938861 (E_RNA) where: Base-Base interactions energy: -812.784 where: short stacking energy: -337.736 Base-Backbone interact. energy: 0.468 local terms energy: -318.623203 where: bonds (distance) C4'-P energy: -63.277 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -65.886 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -88.010 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1111.046749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.046749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.267211 (E_RNA) where: Base-Base interactions energy: -796.689 where: short stacking energy: -353.386 Base-Backbone interact. energy: 1.508 local terms energy: -317.086599 where: bonds (distance) C4'-P energy: -66.579 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -63.795 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -87.846 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1597.889429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.889429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.053199 (E_RNA) where: Base-Base interactions energy: -1127.072 where: short stacking energy: -487.332 Base-Backbone interact. energy: -1.163 local terms energy: -470.818315 where: bonds (distance) C4'-P energy: -75.298 bonds (distance) P-C4' energy: -87.081 flat angles C4'-P-C4' energy: -95.343 flat angles P-C4'-P energy: -66.234 tors. eta vs tors. theta energy: -146.862 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1574.293196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.293196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.882673 (E_RNA) where: Base-Base interactions energy: -1099.915 where: short stacking energy: -462.538 Base-Backbone interact. energy: -1.533 local terms energy: -473.434867 where: bonds (distance) C4'-P energy: -89.646 bonds (distance) P-C4' energy: -81.105 flat angles C4'-P-C4' energy: -96.042 flat angles P-C4'-P energy: -62.921 tors. eta vs tors. theta energy: -143.721 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1555.126820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.126820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.517570 (E_RNA) where: Base-Base interactions energy: -1111.000 where: short stacking energy: -492.707 Base-Backbone interact. energy: -0.177 local terms energy: -445.340181 where: bonds (distance) C4'-P energy: -71.130 bonds (distance) P-C4' energy: -72.435 flat angles C4'-P-C4' energy: -90.236 flat angles P-C4'-P energy: -64.754 tors. eta vs tors. theta energy: -146.784 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1522.276381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.276381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.973605 (E_RNA) where: Base-Base interactions energy: -1078.588 where: short stacking energy: -448.909 Base-Backbone interact. energy: -0.681 local terms energy: -443.704907 where: bonds (distance) C4'-P energy: -81.806 bonds (distance) P-C4' energy: -72.779 flat angles C4'-P-C4' energy: -92.144 flat angles P-C4'-P energy: -54.259 tors. eta vs tors. theta energy: -142.716 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1421.590804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.590804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.049172 (E_RNA) where: Base-Base interactions energy: -1013.567 where: short stacking energy: -429.991 Base-Backbone interact. energy: 2.874 local terms energy: -413.356015 where: bonds (distance) C4'-P energy: -62.631 bonds (distance) P-C4' energy: -73.503 flat angles C4'-P-C4' energy: -86.484 flat angles P-C4'-P energy: -63.512 tors. eta vs tors. theta energy: -127.226 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1379.573653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.573653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.933161 (E_RNA) where: Base-Base interactions energy: -987.741 where: short stacking energy: -436.005 Base-Backbone interact. energy: -2.845 local terms energy: -392.346649 where: bonds (distance) C4'-P energy: -81.504 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -74.021 flat angles P-C4'-P energy: -62.788 tors. eta vs tors. theta energy: -121.006 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1404.253332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.253332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.917624 (E_RNA) where: Base-Base interactions energy: -990.823 where: short stacking energy: -424.509 Base-Backbone interact. energy: -2.246 local terms energy: -412.848727 where: bonds (distance) C4'-P energy: -64.620 bonds (distance) P-C4' energy: -76.629 flat angles C4'-P-C4' energy: -84.857 flat angles P-C4'-P energy: -61.713 tors. eta vs tors. theta energy: -125.030 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1294.976625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.976625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.813261 (E_RNA) where: Base-Base interactions energy: -940.632 where: short stacking energy: -393.439 Base-Backbone interact. energy: 1.726 local terms energy: -357.907277 where: bonds (distance) C4'-P energy: -56.463 bonds (distance) P-C4' energy: -67.802 flat angles C4'-P-C4' energy: -78.106 flat angles P-C4'-P energy: -51.328 tors. eta vs tors. theta energy: -104.209 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1130.615952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.615952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.206800 (E_RNA) where: Base-Base interactions energy: -799.197 where: short stacking energy: -327.556 Base-Backbone interact. energy: 2.493 local terms energy: -335.503222 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -73.337 flat angles C4'-P-C4' energy: -74.769 flat angles P-C4'-P energy: -48.596 tors. eta vs tors. theta energy: -81.998 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1134.434896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.434896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.979592 (E_RNA) where: Base-Base interactions energy: -773.191 where: short stacking energy: -321.247 Base-Backbone interact. energy: -0.300 local terms energy: -362.488409 where: bonds (distance) C4'-P energy: -64.006 bonds (distance) P-C4' energy: -71.280 flat angles C4'-P-C4' energy: -78.979 flat angles P-C4'-P energy: -57.823 tors. eta vs tors. theta energy: -90.400 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1604.015439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.015439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.301976 (E_RNA) where: Base-Base interactions energy: -1145.080 where: short stacking energy: -501.150 Base-Backbone interact. energy: 0.525 local terms energy: -459.746315 where: bonds (distance) C4'-P energy: -76.703 bonds (distance) P-C4' energy: -76.093 flat angles C4'-P-C4' energy: -97.402 flat angles P-C4'-P energy: -61.839 tors. eta vs tors. theta energy: -147.708 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1569.580903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.580903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.901576 (E_RNA) where: Base-Base interactions energy: -1122.976 where: short stacking energy: -483.743 Base-Backbone interact. energy: -0.692 local terms energy: -447.233531 where: bonds (distance) C4'-P energy: -76.764 bonds (distance) P-C4' energy: -64.359 flat angles C4'-P-C4' energy: -92.607 flat angles P-C4'-P energy: -68.020 tors. eta vs tors. theta energy: -145.483 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1550.249540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.249540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.430407 (E_RNA) where: Base-Base interactions energy: -1114.704 where: short stacking energy: -480.089 Base-Backbone interact. energy: -0.663 local terms energy: -437.062974 where: bonds (distance) C4'-P energy: -79.639 bonds (distance) P-C4' energy: -66.789 flat angles C4'-P-C4' energy: -95.207 flat angles P-C4'-P energy: -53.596 tors. eta vs tors. theta energy: -141.832 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1532.204812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.204812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.029116 (E_RNA) where: Base-Base interactions energy: -1088.004 where: short stacking energy: -490.044 Base-Backbone interact. energy: -0.033 local terms energy: -444.992141 where: bonds (distance) C4'-P energy: -77.756 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -93.959 flat angles P-C4'-P energy: -69.599 tors. eta vs tors. theta energy: -147.597 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1443.228434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.228434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.563814 (E_RNA) where: Base-Base interactions energy: -1020.745 where: short stacking energy: -453.876 Base-Backbone interact. energy: -0.296 local terms energy: -423.523437 where: bonds (distance) C4'-P energy: -63.659 bonds (distance) P-C4' energy: -73.675 flat angles C4'-P-C4' energy: -92.068 flat angles P-C4'-P energy: -61.508 tors. eta vs tors. theta energy: -132.613 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1381.885821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.885821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.359681 (E_RNA) where: Base-Base interactions energy: -988.491 where: short stacking energy: -422.433 Base-Backbone interact. energy: -1.351 local terms energy: -393.517063 where: bonds (distance) C4'-P energy: -65.368 bonds (distance) P-C4' energy: -66.578 flat angles C4'-P-C4' energy: -81.113 flat angles P-C4'-P energy: -57.234 tors. eta vs tors. theta energy: -123.223 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1372.312744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.312744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.772675 (E_RNA) where: Base-Base interactions energy: -982.665 where: short stacking energy: -402.582 Base-Backbone interact. energy: -0.690 local terms energy: -389.417410 where: bonds (distance) C4'-P energy: -63.499 bonds (distance) P-C4' energy: -73.856 flat angles C4'-P-C4' energy: -82.606 flat angles P-C4'-P energy: -52.531 tors. eta vs tors. theta energy: -116.925 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1294.064161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.064161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.873478 (E_RNA) where: Base-Base interactions energy: -929.287 where: short stacking energy: -399.785 Base-Backbone interact. energy: -0.979 local terms energy: -364.606952 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -66.001 flat angles C4'-P-C4' energy: -80.575 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -108.707 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1126.893109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.893109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.944939 (E_RNA) where: Base-Base interactions energy: -808.528 where: short stacking energy: -354.840 Base-Backbone interact. energy: -1.146 local terms energy: -318.270883 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -64.777 flat angles C4'-P-C4' energy: -72.877 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -91.279 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1073.266337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.266337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.165190 (E_RNA) where: Base-Base interactions energy: -766.910 where: short stacking energy: -309.912 Base-Backbone interact. energy: 0.598 local terms energy: -307.852975 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -73.451 flat angles C4'-P-C4' energy: -68.409 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -74.521 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1612.182904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.182904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.489816 (E_RNA) where: Base-Base interactions energy: -1148.393 where: short stacking energy: -494.604 Base-Backbone interact. energy: -2.027 local terms energy: -462.069692 where: bonds (distance) C4'-P energy: -76.752 bonds (distance) P-C4' energy: -67.337 flat angles C4'-P-C4' energy: -103.466 flat angles P-C4'-P energy: -69.576 tors. eta vs tors. theta energy: -144.939 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1563.169056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.169056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.691471 (E_RNA) where: Base-Base interactions energy: -1128.047 where: short stacking energy: -503.784 Base-Backbone interact. energy: -0.270 local terms energy: -435.374921 where: bonds (distance) C4'-P energy: -70.969 bonds (distance) P-C4' energy: -69.573 flat angles C4'-P-C4' energy: -92.524 flat angles P-C4'-P energy: -53.105 tors. eta vs tors. theta energy: -149.204 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1548.592156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.592156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.843556 (E_RNA) where: Base-Base interactions energy: -1102.689 where: short stacking energy: -488.870 Base-Backbone interact. energy: -1.127 local terms energy: -446.026940 where: bonds (distance) C4'-P energy: -78.473 bonds (distance) P-C4' energy: -71.719 flat angles C4'-P-C4' energy: -88.283 flat angles P-C4'-P energy: -61.933 tors. eta vs tors. theta energy: -145.618 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1480.405260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.405260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.159637 (E_RNA) where: Base-Base interactions energy: -1031.642 where: short stacking energy: -442.160 Base-Backbone interact. energy: -0.196 local terms energy: -450.322229 where: bonds (distance) C4'-P energy: -80.628 bonds (distance) P-C4' energy: -83.048 flat angles C4'-P-C4' energy: -95.084 flat angles P-C4'-P energy: -58.669 tors. eta vs tors. theta energy: -132.893 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1470.245323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.245323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.486254 (E_RNA) where: Base-Base interactions energy: -1054.455 where: short stacking energy: -456.143 Base-Backbone interact. energy: -0.398 local terms energy: -416.632883 where: bonds (distance) C4'-P energy: -76.612 bonds (distance) P-C4' energy: -63.450 flat angles C4'-P-C4' energy: -82.016 flat angles P-C4'-P energy: -45.475 tors. eta vs tors. theta energy: -149.080 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1368.830821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.830821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.789725 (E_RNA) where: Base-Base interactions energy: -961.780 where: short stacking energy: -445.854 Base-Backbone interact. energy: -1.313 local terms energy: -407.696474 where: bonds (distance) C4'-P energy: -79.102 bonds (distance) P-C4' energy: -58.100 flat angles C4'-P-C4' energy: -80.550 flat angles P-C4'-P energy: -63.822 tors. eta vs tors. theta energy: -126.121 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1369.350314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.350314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.927218 (E_RNA) where: Base-Base interactions energy: -990.210 where: short stacking energy: -408.500 Base-Backbone interact. energy: -2.125 local terms energy: -377.592231 where: bonds (distance) C4'-P energy: -75.035 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -82.576 flat angles P-C4'-P energy: -54.198 tors. eta vs tors. theta energy: -112.996 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1307.973513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.973513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.659546 (E_RNA) where: Base-Base interactions energy: -922.080 where: short stacking energy: -386.507 Base-Backbone interact. energy: -1.167 local terms energy: -385.412299 where: bonds (distance) C4'-P energy: -70.913 bonds (distance) P-C4' energy: -70.866 flat angles C4'-P-C4' energy: -83.594 flat angles P-C4'-P energy: -51.173 tors. eta vs tors. theta energy: -108.866 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1141.534667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.534667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.201349 (E_RNA) where: Base-Base interactions energy: -818.749 where: short stacking energy: -344.658 Base-Backbone interact. energy: 1.277 local terms energy: -324.729986 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -62.483 flat angles C4'-P-C4' energy: -77.389 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -91.123 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1124.670689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.670689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.272550 (E_RNA) where: Base-Base interactions energy: -804.883 where: short stacking energy: -351.167 Base-Backbone interact. energy: 2.227 local terms energy: -322.616544 where: bonds (distance) C4'-P energy: -57.710 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -80.020 flat angles P-C4'-P energy: -49.993 tors. eta vs tors. theta energy: -90.068 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1598.217814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.217814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.882073 (E_RNA) where: Base-Base interactions energy: -1131.182 where: short stacking energy: -481.679 Base-Backbone interact. energy: -0.563 local terms energy: -467.137386 where: bonds (distance) C4'-P energy: -82.410 bonds (distance) P-C4' energy: -78.408 flat angles C4'-P-C4' energy: -95.715 flat angles P-C4'-P energy: -61.285 tors. eta vs tors. theta energy: -149.319 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1567.440449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.440449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.363936 (E_RNA) where: Base-Base interactions energy: -1100.668 where: short stacking energy: -477.433 Base-Backbone interact. energy: 0.220 local terms energy: -467.915843 where: bonds (distance) C4'-P energy: -69.051 bonds (distance) P-C4' energy: -86.231 flat angles C4'-P-C4' energy: -104.697 flat angles P-C4'-P energy: -62.262 tors. eta vs tors. theta energy: -145.676 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1540.043270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.043270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.320218 (E_RNA) where: Base-Base interactions energy: -1078.701 where: short stacking energy: -466.638 Base-Backbone interact. energy: -0.997 local terms energy: -461.621540 where: bonds (distance) C4'-P energy: -78.787 bonds (distance) P-C4' energy: -83.454 flat angles C4'-P-C4' energy: -95.067 flat angles P-C4'-P energy: -60.624 tors. eta vs tors. theta energy: -143.689 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1488.299577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.299577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.162590 (E_RNA) where: Base-Base interactions energy: -1038.372 where: short stacking energy: -470.386 Base-Backbone interact. energy: -0.468 local terms energy: -451.322231 where: bonds (distance) C4'-P energy: -85.102 bonds (distance) P-C4' energy: -69.020 flat angles C4'-P-C4' energy: -94.362 flat angles P-C4'-P energy: -67.590 tors. eta vs tors. theta energy: -135.248 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1451.120942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.120942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.318350 (E_RNA) where: Base-Base interactions energy: -1026.278 where: short stacking energy: -439.828 Base-Backbone interact. energy: 0.155 local terms energy: -427.195386 where: bonds (distance) C4'-P energy: -74.033 bonds (distance) P-C4' energy: -74.142 flat angles C4'-P-C4' energy: -89.853 flat angles P-C4'-P energy: -63.396 tors. eta vs tors. theta energy: -125.772 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1365.351674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.351674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.738578 (E_RNA) where: Base-Base interactions energy: -970.228 where: short stacking energy: -415.711 Base-Backbone interact. energy: 4.130 local terms energy: -401.640309 where: bonds (distance) C4'-P energy: -62.519 bonds (distance) P-C4' energy: -75.863 flat angles C4'-P-C4' energy: -86.598 flat angles P-C4'-P energy: -59.610 tors. eta vs tors. theta energy: -117.050 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1376.408681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.408681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.614783 (E_RNA) where: Base-Base interactions energy: -979.027 where: short stacking energy: -412.697 Base-Backbone interact. energy: -0.386 local terms energy: -398.201618 where: bonds (distance) C4'-P energy: -75.138 bonds (distance) P-C4' energy: -70.060 flat angles C4'-P-C4' energy: -70.293 flat angles P-C4'-P energy: -58.137 tors. eta vs tors. theta energy: -124.574 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1285.136943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.136943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.994668 (E_RNA) where: Base-Base interactions energy: -921.505 where: short stacking energy: -404.773 Base-Backbone interact. energy: 1.734 local terms energy: -367.223052 where: bonds (distance) C4'-P energy: -59.406 bonds (distance) P-C4' energy: -59.415 flat angles C4'-P-C4' energy: -84.249 flat angles P-C4'-P energy: -46.953 tors. eta vs tors. theta energy: -117.200 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1132.781114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.781114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.599988 (E_RNA) where: Base-Base interactions energy: -811.154 where: short stacking energy: -343.705 Base-Backbone interact. energy: -1.634 local terms energy: -320.812337 where: bonds (distance) C4'-P energy: -58.508 bonds (distance) P-C4' energy: -62.700 flat angles C4'-P-C4' energy: -72.588 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -80.852 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1092.275425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.275425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.943914 (E_RNA) where: Base-Base interactions energy: -781.382 where: short stacking energy: -332.443 Base-Backbone interact. energy: -1.731 local terms energy: -309.830763 where: bonds (distance) C4'-P energy: -60.041 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -69.597 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -81.785 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1608.668404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.668404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.709714 (E_RNA) where: Base-Base interactions energy: -1132.118 where: short stacking energy: -497.337 Base-Backbone interact. energy: -1.415 local terms energy: -476.177148 where: bonds (distance) C4'-P energy: -79.663 bonds (distance) P-C4' energy: -82.446 flat angles C4'-P-C4' energy: -96.907 flat angles P-C4'-P energy: -70.807 tors. eta vs tors. theta energy: -146.354 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1570.182970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.182970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.198076 (E_RNA) where: Base-Base interactions energy: -1126.599 where: short stacking energy: -491.437 Base-Backbone interact. energy: -2.551 local terms energy: -442.048850 where: bonds (distance) C4'-P energy: -75.604 bonds (distance) P-C4' energy: -68.135 flat angles C4'-P-C4' energy: -89.307 flat angles P-C4'-P energy: -65.314 tors. eta vs tors. theta energy: -143.689 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1561.399411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.399411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.630958 (E_RNA) where: Base-Base interactions energy: -1107.052 where: short stacking energy: -480.221 Base-Backbone interact. energy: -1.429 local terms energy: -455.150081 where: bonds (distance) C4'-P energy: -71.113 bonds (distance) P-C4' energy: -84.118 flat angles C4'-P-C4' energy: -88.171 flat angles P-C4'-P energy: -64.550 tors. eta vs tors. theta energy: -147.197 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1492.937968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.937968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.016612 (E_RNA) where: Base-Base interactions energy: -1059.350 where: short stacking energy: -466.847 Base-Backbone interact. energy: 0.232 local terms energy: -435.898378 where: bonds (distance) C4'-P energy: -69.972 bonds (distance) P-C4' energy: -71.806 flat angles C4'-P-C4' energy: -91.667 flat angles P-C4'-P energy: -64.334 tors. eta vs tors. theta energy: -138.119 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1436.072121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.072121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.851010 (E_RNA) where: Base-Base interactions energy: -992.037 where: short stacking energy: -431.875 Base-Backbone interact. energy: 0.739 local terms energy: -446.553356 where: bonds (distance) C4'-P energy: -83.997 bonds (distance) P-C4' energy: -73.174 flat angles C4'-P-C4' energy: -85.704 flat angles P-C4'-P energy: -65.679 tors. eta vs tors. theta energy: -138.000 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1442.901455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.901455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.258581 (E_RNA) where: Base-Base interactions energy: -1047.639 where: short stacking energy: -457.465 Base-Backbone interact. energy: -1.413 local terms energy: -395.207137 where: bonds (distance) C4'-P energy: -53.874 bonds (distance) P-C4' energy: -70.973 flat angles C4'-P-C4' energy: -89.983 flat angles P-C4'-P energy: -51.413 tors. eta vs tors. theta energy: -128.964 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1357.563629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.563629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.499138 (E_RNA) where: Base-Base interactions energy: -950.637 where: short stacking energy: -415.564 Base-Backbone interact. energy: -1.136 local terms energy: -406.725860 where: bonds (distance) C4'-P energy: -59.160 bonds (distance) P-C4' energy: -76.566 flat angles C4'-P-C4' energy: -85.062 flat angles P-C4'-P energy: -68.664 tors. eta vs tors. theta energy: -117.274 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1328.044193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.044193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.958110 (E_RNA) where: Base-Base interactions energy: -937.926 where: short stacking energy: -388.623 Base-Backbone interact. energy: -0.632 local terms energy: -390.399604 where: bonds (distance) C4'-P energy: -66.907 bonds (distance) P-C4' energy: -72.877 flat angles C4'-P-C4' energy: -81.313 flat angles P-C4'-P energy: -50.082 tors. eta vs tors. theta energy: -119.220 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1146.756022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.756022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.082954 (E_RNA) where: Base-Base interactions energy: -814.624 where: short stacking energy: -351.476 Base-Backbone interact. energy: -0.661 local terms energy: -331.798013 where: bonds (distance) C4'-P energy: -64.426 bonds (distance) P-C4' energy: -65.316 flat angles C4'-P-C4' energy: -69.569 flat angles P-C4'-P energy: -45.477 tors. eta vs tors. theta energy: -87.009 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1112.083946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.083946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.121426 (E_RNA) where: Base-Base interactions energy: -786.502 where: short stacking energy: -329.665 Base-Backbone interact. energy: -0.667 local terms energy: -325.952663 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -68.666 flat angles C4'-P-C4' energy: -72.000 flat angles P-C4'-P energy: -51.949 tors. eta vs tors. theta energy: -95.176 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1585.437551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.437551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.839490 (E_RNA) where: Base-Base interactions energy: -1108.475 where: short stacking energy: -479.329 Base-Backbone interact. energy: -2.077 local terms energy: -476.287218 where: bonds (distance) C4'-P energy: -80.633 bonds (distance) P-C4' energy: -87.757 flat angles C4'-P-C4' energy: -97.423 flat angles P-C4'-P energy: -65.315 tors. eta vs tors. theta energy: -145.159 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1581.096915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.096915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.686894 (E_RNA) where: Base-Base interactions energy: -1119.880 where: short stacking energy: -503.024 Base-Backbone interact. energy: 0.607 local terms energy: -463.414351 where: bonds (distance) C4'-P energy: -67.777 bonds (distance) P-C4' energy: -78.928 flat angles C4'-P-C4' energy: -102.183 flat angles P-C4'-P energy: -67.700 tors. eta vs tors. theta energy: -146.827 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1564.296575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.296575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.993486 (E_RNA) where: Base-Base interactions energy: -1115.577 where: short stacking energy: -508.459 Base-Backbone interact. energy: -0.842 local terms energy: -448.574624 where: bonds (distance) C4'-P energy: -75.117 bonds (distance) P-C4' energy: -69.453 flat angles C4'-P-C4' energy: -97.218 flat angles P-C4'-P energy: -57.461 tors. eta vs tors. theta energy: -149.326 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1465.891616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.891616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.434495 (E_RNA) where: Base-Base interactions energy: -1056.710 where: short stacking energy: -454.453 Base-Backbone interact. energy: -0.611 local terms energy: -410.113062 where: bonds (distance) C4'-P energy: -77.936 bonds (distance) P-C4' energy: -58.552 flat angles C4'-P-C4' energy: -86.453 flat angles P-C4'-P energy: -65.287 tors. eta vs tors. theta energy: -121.885 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1449.976551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.976551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.448445 (E_RNA) where: Base-Base interactions energy: -1059.798 where: short stacking energy: -446.485 Base-Backbone interact. energy: -2.501 local terms energy: -388.149391 where: bonds (distance) C4'-P energy: -58.133 bonds (distance) P-C4' energy: -57.446 flat angles C4'-P-C4' energy: -81.431 flat angles P-C4'-P energy: -56.501 tors. eta vs tors. theta energy: -134.638 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1395.971777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.971777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.877358 (E_RNA) where: Base-Base interactions energy: -971.681 where: short stacking energy: -438.076 Base-Backbone interact. energy: -0.230 local terms energy: -424.966344 where: bonds (distance) C4'-P energy: -76.638 bonds (distance) P-C4' energy: -72.455 flat angles C4'-P-C4' energy: -84.821 flat angles P-C4'-P energy: -62.541 tors. eta vs tors. theta energy: -128.512 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1373.981038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.981038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.187949 (E_RNA) where: Base-Base interactions energy: -983.783 where: short stacking energy: -410.311 Base-Backbone interact. energy: 0.780 local terms energy: -392.184968 where: bonds (distance) C4'-P energy: -77.096 bonds (distance) P-C4' energy: -61.326 flat angles C4'-P-C4' energy: -76.340 flat angles P-C4'-P energy: -58.069 tors. eta vs tors. theta energy: -119.354 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1336.186996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.186996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.206488 (E_RNA) where: Base-Base interactions energy: -946.272 where: short stacking energy: -422.824 Base-Backbone interact. energy: -1.132 local terms energy: -389.802459 where: bonds (distance) C4'-P energy: -52.476 bonds (distance) P-C4' energy: -71.919 flat angles C4'-P-C4' energy: -85.446 flat angles P-C4'-P energy: -54.648 tors. eta vs tors. theta energy: -125.313 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1171.537521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.537521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.264111 (E_RNA) where: Base-Base interactions energy: -821.188 where: short stacking energy: -363.829 Base-Backbone interact. energy: 1.669 local terms energy: -352.745308 where: bonds (distance) C4'-P energy: -64.626 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -76.470 flat angles P-C4'-P energy: -51.945 tors. eta vs tors. theta energy: -99.101 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1109.854831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.854831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.696110 (E_RNA) where: Base-Base interactions energy: -783.391 where: short stacking energy: -314.468 Base-Backbone interact. energy: -1.378 local terms energy: -325.927770 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -61.749 flat angles C4'-P-C4' energy: -81.647 flat angles P-C4'-P energy: -44.183 tors. eta vs tors. theta energy: -74.327 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1598.332013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.332013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.397363 (E_RNA) where: Base-Base interactions energy: -1138.321 where: short stacking energy: -500.542 Base-Backbone interact. energy: -1.507 local terms energy: -459.569816 where: bonds (distance) C4'-P energy: -82.560 bonds (distance) P-C4' energy: -76.109 flat angles C4'-P-C4' energy: -90.181 flat angles P-C4'-P energy: -62.633 tors. eta vs tors. theta energy: -148.087 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1590.331278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.331278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.112191 (E_RNA) where: Base-Base interactions energy: -1121.040 where: short stacking energy: -481.756 Base-Backbone interact. energy: -1.405 local terms energy: -469.667439 where: bonds (distance) C4'-P energy: -67.583 bonds (distance) P-C4' energy: -81.893 flat angles C4'-P-C4' energy: -98.426 flat angles P-C4'-P energy: -70.509 tors. eta vs tors. theta energy: -151.257 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1561.984539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.984539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.181063 (E_RNA) where: Base-Base interactions energy: -1097.078 where: short stacking energy: -494.278 Base-Backbone interact. energy: -0.422 local terms energy: -465.680625 where: bonds (distance) C4'-P energy: -81.144 bonds (distance) P-C4' energy: -84.970 flat angles C4'-P-C4' energy: -89.218 flat angles P-C4'-P energy: -61.411 tors. eta vs tors. theta energy: -148.939 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1411.266463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.266463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.255335 (E_RNA) where: Base-Base interactions energy: -1009.033 where: short stacking energy: -435.601 Base-Backbone interact. energy: 0.657 local terms energy: -403.879625 where: bonds (distance) C4'-P energy: -55.619 bonds (distance) P-C4' energy: -84.793 flat angles C4'-P-C4' energy: -84.276 flat angles P-C4'-P energy: -60.912 tors. eta vs tors. theta energy: -118.279 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1461.168892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.168892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.741474 (E_RNA) where: Base-Base interactions energy: -1030.505 where: short stacking energy: -448.850 Base-Backbone interact. energy: -1.539 local terms energy: -430.697526 where: bonds (distance) C4'-P energy: -73.274 bonds (distance) P-C4' energy: -81.835 flat angles C4'-P-C4' energy: -89.491 flat angles P-C4'-P energy: -56.285 tors. eta vs tors. theta energy: -129.812 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1385.267448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.267448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.458605 (E_RNA) where: Base-Base interactions energy: -984.871 where: short stacking energy: -426.882 Base-Backbone interact. energy: -1.626 local terms energy: -399.960950 where: bonds (distance) C4'-P energy: -70.560 bonds (distance) P-C4' energy: -77.183 flat angles C4'-P-C4' energy: -76.603 flat angles P-C4'-P energy: -57.091 tors. eta vs tors. theta energy: -118.523 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1373.180922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.180922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.980354 (E_RNA) where: Base-Base interactions energy: -965.882 where: short stacking energy: -435.259 Base-Backbone interact. energy: -0.692 local terms energy: -407.405913 where: bonds (distance) C4'-P energy: -62.758 bonds (distance) P-C4' energy: -72.398 flat angles C4'-P-C4' energy: -80.333 flat angles P-C4'-P energy: -60.045 tors. eta vs tors. theta energy: -131.872 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1330.459534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.459534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.370348 (E_RNA) where: Base-Base interactions energy: -936.726 where: short stacking energy: -407.837 Base-Backbone interact. energy: 0.343 local terms energy: -395.986810 where: bonds (distance) C4'-P energy: -64.592 bonds (distance) P-C4' energy: -72.209 flat angles C4'-P-C4' energy: -88.036 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -124.097 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1129.618646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.618646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.845443 (E_RNA) where: Base-Base interactions energy: -790.185 where: short stacking energy: -342.496 Base-Backbone interact. energy: -1.140 local terms energy: -339.520718 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -67.258 flat angles C4'-P-C4' energy: -75.719 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -89.459 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1102.421085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.421085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.622270 (E_RNA) where: Base-Base interactions energy: -787.037 where: short stacking energy: -326.893 Base-Backbone interact. energy: -0.750 local terms energy: -315.835153 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -75.994 flat angles C4'-P-C4' energy: -67.844 flat angles P-C4'-P energy: -44.852 tors. eta vs tors. theta energy: -82.771 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1585.347867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.347867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.199283 (E_RNA) where: Base-Base interactions energy: -1102.007 where: short stacking energy: -465.115 Base-Backbone interact. energy: -1.259 local terms energy: -482.933594 where: bonds (distance) C4'-P energy: -87.478 bonds (distance) P-C4' energy: -82.609 flat angles C4'-P-C4' energy: -96.850 flat angles P-C4'-P energy: -70.275 tors. eta vs tors. theta energy: -145.722 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1589.083187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.083187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.227922 (E_RNA) where: Base-Base interactions energy: -1128.191 where: short stacking energy: -489.388 Base-Backbone interact. energy: -0.586 local terms energy: -463.450644 where: bonds (distance) C4'-P energy: -80.683 bonds (distance) P-C4' energy: -78.945 flat angles C4'-P-C4' energy: -89.344 flat angles P-C4'-P energy: -64.263 tors. eta vs tors. theta energy: -150.216 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1537.927501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.927501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.228853 (E_RNA) where: Base-Base interactions energy: -1086.820 where: short stacking energy: -468.681 Base-Backbone interact. energy: -2.633 local terms energy: -449.776214 where: bonds (distance) C4'-P energy: -64.092 bonds (distance) P-C4' energy: -81.450 flat angles C4'-P-C4' energy: -95.116 flat angles P-C4'-P energy: -60.742 tors. eta vs tors. theta energy: -148.376 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1464.076517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.076517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.772126 (E_RNA) where: Base-Base interactions energy: -1034.970 where: short stacking energy: -447.613 Base-Backbone interact. energy: -2.201 local terms energy: -428.600808 where: bonds (distance) C4'-P energy: -69.619 bonds (distance) P-C4' energy: -77.759 flat angles C4'-P-C4' energy: -88.983 flat angles P-C4'-P energy: -64.270 tors. eta vs tors. theta energy: -127.969 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1452.249196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.249196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.761952 (E_RNA) where: Base-Base interactions energy: -1050.199 where: short stacking energy: -450.984 Base-Backbone interact. energy: -1.190 local terms energy: -402.372427 where: bonds (distance) C4'-P energy: -59.877 bonds (distance) P-C4' energy: -75.371 flat angles C4'-P-C4' energy: -79.775 flat angles P-C4'-P energy: -53.029 tors. eta vs tors. theta energy: -134.321 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1389.054305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.054305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.635257 (E_RNA) where: Base-Base interactions energy: -966.613 where: short stacking energy: -433.567 Base-Backbone interact. energy: -2.056 local terms energy: -421.965642 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -77.403 flat angles C4'-P-C4' energy: -87.448 flat angles P-C4'-P energy: -60.431 tors. eta vs tors. theta energy: -127.329 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1425.162337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.162337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.651792 (E_RNA) where: Base-Base interactions energy: -1034.364 where: short stacking energy: -461.540 Base-Backbone interact. energy: 0.617 local terms energy: -392.905289 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -91.070 flat angles P-C4'-P energy: -58.007 tors. eta vs tors. theta energy: -138.674 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1313.836353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.836353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.364415 (E_RNA) where: Base-Base interactions energy: -916.214 where: short stacking energy: -409.264 Base-Backbone interact. energy: -0.354 local terms energy: -399.797012 where: bonds (distance) C4'-P energy: -67.353 bonds (distance) P-C4' energy: -63.153 flat angles C4'-P-C4' energy: -87.748 flat angles P-C4'-P energy: -50.918 tors. eta vs tors. theta energy: -130.625 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1144.033159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.033159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.932833 (E_RNA) where: Base-Base interactions energy: -795.877 where: short stacking energy: -338.339 Base-Backbone interact. energy: -0.601 local terms energy: -348.455118 where: bonds (distance) C4'-P energy: -61.194 bonds (distance) P-C4' energy: -68.186 flat angles C4'-P-C4' energy: -74.423 flat angles P-C4'-P energy: -56.761 tors. eta vs tors. theta energy: -87.890 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1137.575371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.575371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.067535 (E_RNA) where: Base-Base interactions energy: -799.327 where: short stacking energy: -345.678 Base-Backbone interact. energy: -1.716 local terms energy: -337.024439 where: bonds (distance) C4'-P energy: -67.088 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -65.563 flat angles P-C4'-P energy: -56.024 tors. eta vs tors. theta energy: -88.307 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1594.174680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.174680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.758531 (E_RNA) where: Base-Base interactions energy: -1130.010 where: short stacking energy: -498.652 Base-Backbone interact. energy: -0.463 local terms energy: -464.284865 where: bonds (distance) C4'-P energy: -81.478 bonds (distance) P-C4' energy: -85.530 flat angles C4'-P-C4' energy: -94.885 flat angles P-C4'-P energy: -58.243 tors. eta vs tors. theta energy: -144.149 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1585.566285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.566285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.569262 (E_RNA) where: Base-Base interactions energy: -1139.677 where: short stacking energy: -500.929 Base-Backbone interact. energy: -1.683 local terms energy: -445.208391 where: bonds (distance) C4'-P energy: -77.611 bonds (distance) P-C4' energy: -73.763 flat angles C4'-P-C4' energy: -91.518 flat angles P-C4'-P energy: -53.873 tors. eta vs tors. theta energy: -148.443 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1528.700091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.700091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.601170 (E_RNA) where: Base-Base interactions energy: -1085.204 where: short stacking energy: -466.607 Base-Backbone interact. energy: -1.002 local terms energy: -443.395132 where: bonds (distance) C4'-P energy: -82.420 bonds (distance) P-C4' energy: -78.764 flat angles C4'-P-C4' energy: -91.140 flat angles P-C4'-P energy: -52.017 tors. eta vs tors. theta energy: -139.054 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1465.712918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.712918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.719158 (E_RNA) where: Base-Base interactions energy: -1026.173 where: short stacking energy: -456.331 Base-Backbone interact. energy: 0.443 local terms energy: -441.989368 where: bonds (distance) C4'-P energy: -61.648 bonds (distance) P-C4' energy: -75.627 flat angles C4'-P-C4' energy: -97.393 flat angles P-C4'-P energy: -64.097 tors. eta vs tors. theta energy: -143.225 Dist. restrs. and SS energy: 2.006 (S_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: 349 Temperature: 1.100000 Total energy: -1458.110527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.110527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.737119 (E_RNA) where: Base-Base interactions energy: -1039.987 where: short stacking energy: -448.792 Base-Backbone interact. energy: -0.368 local terms energy: -418.383100 where: bonds (distance) C4'-P energy: -73.415 bonds (distance) P-C4' energy: -65.965 flat angles C4'-P-C4' energy: -85.182 flat angles P-C4'-P energy: -62.331 tors. eta vs tors. theta energy: -131.490 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1390.637217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.637217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.576597 (E_RNA) where: Base-Base interactions energy: -974.325 where: short stacking energy: -427.460 Base-Backbone interact. energy: -1.644 local terms energy: -415.606980 where: bonds (distance) C4'-P energy: -77.502 bonds (distance) P-C4' energy: -76.583 flat angles C4'-P-C4' energy: -88.982 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -130.858 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1390.322648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.322648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.306631 (E_RNA) where: Base-Base interactions energy: -1000.018 where: short stacking energy: -418.057 Base-Backbone interact. energy: 0.077 local terms energy: -393.366214 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -78.589 flat angles P-C4'-P energy: -51.015 tors. eta vs tors. theta energy: -132.013 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1332.727101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.727101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.477306 (E_RNA) where: Base-Base interactions energy: -924.021 where: short stacking energy: -394.322 Base-Backbone interact. energy: -0.892 local terms energy: -409.563558 where: bonds (distance) C4'-P energy: -73.412 bonds (distance) P-C4' energy: -76.371 flat angles C4'-P-C4' energy: -82.886 flat angles P-C4'-P energy: -58.518 tors. eta vs tors. theta energy: -118.375 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1165.305272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.305272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.436449 (E_RNA) where: Base-Base interactions energy: -810.742 where: short stacking energy: -334.201 Base-Backbone interact. energy: -0.391 local terms energy: -355.303944 where: bonds (distance) C4'-P energy: -71.420 bonds (distance) P-C4' energy: -67.822 flat angles C4'-P-C4' energy: -72.638 flat angles P-C4'-P energy: -52.897 tors. eta vs tors. theta energy: -90.527 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1084.355969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.355969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.389269 (E_RNA) where: Base-Base interactions energy: -751.013 where: short stacking energy: -327.267 Base-Backbone interact. energy: 0.845 local terms energy: -335.221445 where: bonds (distance) C4'-P energy: -65.303 bonds (distance) P-C4' energy: -61.672 flat angles C4'-P-C4' energy: -73.184 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -87.554 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1620.711243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.711243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.076550 (E_RNA) where: Base-Base interactions energy: -1154.824 where: short stacking energy: -495.239 Base-Backbone interact. energy: -1.874 local terms energy: -464.378891 where: bonds (distance) C4'-P energy: -78.346 bonds (distance) P-C4' energy: -75.409 flat angles C4'-P-C4' energy: -95.581 flat angles P-C4'-P energy: -66.953 tors. eta vs tors. theta energy: -148.090 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1563.029319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.029319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.431074 (E_RNA) where: Base-Base interactions energy: -1120.608 where: short stacking energy: -494.325 Base-Backbone interact. energy: -0.546 local terms energy: -443.276581 where: bonds (distance) C4'-P energy: -75.701 bonds (distance) P-C4' energy: -67.497 flat angles C4'-P-C4' energy: -99.012 flat angles P-C4'-P energy: -58.498 tors. eta vs tors. theta energy: -142.568 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1550.040391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.040391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.804585 (E_RNA) where: Base-Base interactions energy: -1092.481 where: short stacking energy: -486.344 Base-Backbone interact. energy: -0.647 local terms energy: -459.677047 where: bonds (distance) C4'-P energy: -70.273 bonds (distance) P-C4' energy: -87.925 flat angles C4'-P-C4' energy: -92.095 flat angles P-C4'-P energy: -59.800 tors. eta vs tors. theta energy: -149.584 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1460.116494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.116494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.002423 (E_RNA) where: Base-Base interactions energy: -1028.559 where: short stacking energy: -451.733 Base-Backbone interact. energy: 3.400 local terms energy: -437.843870 where: bonds (distance) C4'-P energy: -72.092 bonds (distance) P-C4' energy: -81.783 flat angles C4'-P-C4' energy: -94.070 flat angles P-C4'-P energy: -61.111 tors. eta vs tors. theta energy: -128.789 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1446.465142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.465142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.617194 (E_RNA) where: Base-Base interactions energy: -1027.802 where: short stacking energy: -453.486 Base-Backbone interact. energy: -0.691 local terms energy: -420.123408 where: bonds (distance) C4'-P energy: -76.927 bonds (distance) P-C4' energy: -75.211 flat angles C4'-P-C4' energy: -82.552 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -132.606 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1389.535524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.535524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.518499 (E_RNA) where: Base-Base interactions energy: -995.848 where: short stacking energy: -433.004 Base-Backbone interact. energy: 1.475 local terms energy: -397.146095 where: bonds (distance) C4'-P energy: -66.403 bonds (distance) P-C4' energy: -71.393 flat angles C4'-P-C4' energy: -81.513 flat angles P-C4'-P energy: -48.764 tors. eta vs tors. theta energy: -129.073 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1382.929937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.929937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.642218 (E_RNA) where: Base-Base interactions energy: -991.561 where: short stacking energy: -435.790 Base-Backbone interact. energy: -2.237 local terms energy: -389.844387 where: bonds (distance) C4'-P energy: -60.923 bonds (distance) P-C4' energy: -71.700 flat angles C4'-P-C4' energy: -85.629 flat angles P-C4'-P energy: -48.328 tors. eta vs tors. theta energy: -123.265 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1322.674806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.674806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.442519 (E_RNA) where: Base-Base interactions energy: -923.925 where: short stacking energy: -405.912 Base-Backbone interact. energy: -0.513 local terms energy: -400.005101 where: bonds (distance) C4'-P energy: -73.171 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -77.714 flat angles P-C4'-P energy: -69.992 tors. eta vs tors. theta energy: -121.965 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1179.981849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.981849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.267992 (E_RNA) where: Base-Base interactions energy: -826.849 where: short stacking energy: -355.678 Base-Backbone interact. energy: -1.559 local terms energy: -351.859293 where: bonds (distance) C4'-P energy: -68.773 bonds (distance) P-C4' energy: -71.453 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -99.656 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1075.751812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.751812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.047561 (E_RNA) where: Base-Base interactions energy: -747.789 where: short stacking energy: -322.927 Base-Backbone interact. energy: -1.849 local terms energy: -327.409438 where: bonds (distance) C4'-P energy: -60.392 bonds (distance) P-C4' energy: -66.049 flat angles C4'-P-C4' energy: -75.749 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -78.900 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1605.404613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.404613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.014185 (E_RNA) where: Base-Base interactions energy: -1137.955 where: short stacking energy: -493.121 Base-Backbone interact. energy: -1.269 local terms energy: -467.790420 where: bonds (distance) C4'-P energy: -77.142 bonds (distance) P-C4' energy: -73.291 flat angles C4'-P-C4' energy: -100.903 flat angles P-C4'-P energy: -65.442 tors. eta vs tors. theta energy: -151.013 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1589.152206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.152206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.101562 (E_RNA) where: Base-Base interactions energy: -1113.986 where: short stacking energy: -491.723 Base-Backbone interact. energy: -0.349 local terms energy: -476.765949 where: bonds (distance) C4'-P energy: -87.483 bonds (distance) P-C4' energy: -79.645 flat angles C4'-P-C4' energy: -94.820 flat angles P-C4'-P energy: -70.759 tors. eta vs tors. theta energy: -144.059 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1536.607774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.607774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.247164 (E_RNA) where: Base-Base interactions energy: -1083.063 where: short stacking energy: -475.562 Base-Backbone interact. energy: -2.217 local terms energy: -452.966867 where: bonds (distance) C4'-P energy: -81.483 bonds (distance) P-C4' energy: -79.797 flat angles C4'-P-C4' energy: -90.915 flat angles P-C4'-P energy: -59.498 tors. eta vs tors. theta energy: -141.275 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1485.925371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.925371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.861250 (E_RNA) where: Base-Base interactions energy: -1074.554 where: short stacking energy: -468.226 Base-Backbone interact. energy: 0.821 local terms energy: -413.128414 where: bonds (distance) C4'-P energy: -58.923 bonds (distance) P-C4' energy: -72.862 flat angles C4'-P-C4' energy: -90.098 flat angles P-C4'-P energy: -57.968 tors. eta vs tors. theta energy: -133.277 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1432.357685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.357685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.769168 (E_RNA) where: Base-Base interactions energy: -999.651 where: short stacking energy: -431.906 Base-Backbone interact. energy: -0.281 local terms energy: -433.837034 where: bonds (distance) C4'-P energy: -83.250 bonds (distance) P-C4' energy: -76.395 flat angles C4'-P-C4' energy: -87.920 flat angles P-C4'-P energy: -58.214 tors. eta vs tors. theta energy: -128.058 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1384.270758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.270758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.607160 (E_RNA) where: Base-Base interactions energy: -981.619 where: short stacking energy: -438.538 Base-Backbone interact. energy: -1.466 local terms energy: -402.521908 where: bonds (distance) C4'-P energy: -74.340 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -89.067 flat angles P-C4'-P energy: -57.205 tors. eta vs tors. theta energy: -128.939 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1358.680058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.680058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.528839 (E_RNA) where: Base-Base interactions energy: -974.830 where: short stacking energy: -424.383 Base-Backbone interact. energy: -1.666 local terms energy: -383.033110 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -68.788 flat angles C4'-P-C4' energy: -87.481 flat angles P-C4'-P energy: -53.845 tors. eta vs tors. theta energy: -116.188 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1312.553025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.553025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.083588 (E_RNA) where: Base-Base interactions energy: -944.378 where: short stacking energy: -405.418 Base-Backbone interact. energy: -1.484 local terms energy: -368.221544 where: bonds (distance) C4'-P energy: -58.424 bonds (distance) P-C4' energy: -63.566 flat angles C4'-P-C4' energy: -70.539 flat angles P-C4'-P energy: -64.566 tors. eta vs tors. theta energy: -111.126 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1215.905059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.905059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.459999 (E_RNA) where: Base-Base interactions energy: -879.029 where: short stacking energy: -372.923 Base-Backbone interact. energy: 1.322 local terms energy: -338.753440 where: bonds (distance) C4'-P energy: -68.994 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -77.455 flat angles P-C4'-P energy: -50.579 tors. eta vs tors. theta energy: -93.662 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1063.795859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.795859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.897801 (E_RNA) where: Base-Base interactions energy: -751.195 where: short stacking energy: -328.683 Base-Backbone interact. energy: -1.457 local terms energy: -312.246045 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -61.884 flat angles C4'-P-C4' energy: -78.862 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -82.668 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1599.755169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.755169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.402583 (E_RNA) where: Base-Base interactions energy: -1137.463 where: short stacking energy: -494.693 Base-Backbone interact. energy: -1.884 local terms energy: -461.055400 where: bonds (distance) C4'-P energy: -80.542 bonds (distance) P-C4' energy: -66.881 flat angles C4'-P-C4' energy: -101.604 flat angles P-C4'-P energy: -69.852 tors. eta vs tors. theta energy: -142.177 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1572.212138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.212138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.645319 (E_RNA) where: Base-Base interactions energy: -1109.143 where: short stacking energy: -490.706 Base-Backbone interact. energy: -1.082 local terms energy: -463.419821 where: bonds (distance) C4'-P energy: -80.599 bonds (distance) P-C4' energy: -80.816 flat angles C4'-P-C4' energy: -87.827 flat angles P-C4'-P energy: -65.641 tors. eta vs tors. theta energy: -148.537 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1573.720627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.720627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.058232 (E_RNA) where: Base-Base interactions energy: -1118.333 where: short stacking energy: -493.700 Base-Backbone interact. energy: -0.010 local terms energy: -456.715702 where: bonds (distance) C4'-P energy: -74.072 bonds (distance) P-C4' energy: -71.323 flat angles C4'-P-C4' energy: -94.650 flat angles P-C4'-P energy: -68.790 tors. eta vs tors. theta energy: -147.879 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1448.605154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.605154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.702687 (E_RNA) where: Base-Base interactions energy: -1017.700 where: short stacking energy: -452.078 Base-Backbone interact. energy: -1.747 local terms energy: -430.256141 where: bonds (distance) C4'-P energy: -71.863 bonds (distance) P-C4' energy: -70.898 flat angles C4'-P-C4' energy: -89.387 flat angles P-C4'-P energy: -61.256 tors. eta vs tors. theta energy: -136.853 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1392.809232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.809232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.029609 (E_RNA) where: Base-Base interactions energy: -977.618 where: short stacking energy: -424.310 Base-Backbone interact. energy: 0.197 local terms energy: -416.607905 where: bonds (distance) C4'-P energy: -71.463 bonds (distance) P-C4' energy: -76.595 flat angles C4'-P-C4' energy: -84.021 flat angles P-C4'-P energy: -60.355 tors. eta vs tors. theta energy: -124.174 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1371.008127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.008127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.492427 (E_RNA) where: Base-Base interactions energy: -956.747 where: short stacking energy: -417.522 Base-Backbone interact. energy: 0.379 local terms energy: -416.124201 where: bonds (distance) C4'-P energy: -72.890 bonds (distance) P-C4' energy: -71.110 flat angles C4'-P-C4' energy: -90.334 flat angles P-C4'-P energy: -55.667 tors. eta vs tors. theta energy: -126.124 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1355.084870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.084870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.482857 (E_RNA) where: Base-Base interactions energy: -970.074 where: short stacking energy: -421.412 Base-Backbone interact. energy: -0.872 local terms energy: -384.536146 where: bonds (distance) C4'-P energy: -62.190 bonds (distance) P-C4' energy: -68.745 flat angles C4'-P-C4' energy: -78.211 flat angles P-C4'-P energy: -50.026 tors. eta vs tors. theta energy: -125.364 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1302.985567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.985567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.738171 (E_RNA) where: Base-Base interactions energy: -930.799 where: short stacking energy: -404.381 Base-Backbone interact. energy: -1.260 local terms energy: -371.678853 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -61.907 flat angles C4'-P-C4' energy: -87.661 flat angles P-C4'-P energy: -53.877 tors. eta vs tors. theta energy: -115.586 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1192.987594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.987594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.588610 (E_RNA) where: Base-Base interactions energy: -838.704 where: short stacking energy: -340.053 Base-Backbone interact. energy: -1.933 local terms energy: -352.951182 where: bonds (distance) C4'-P energy: -69.116 bonds (distance) P-C4' energy: -78.362 flat angles C4'-P-C4' energy: -72.205 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -95.834 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1093.843816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.843816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.342535 (E_RNA) where: Base-Base interactions energy: -769.346 where: short stacking energy: -332.372 Base-Backbone interact. energy: -1.188 local terms energy: -323.808615 where: bonds (distance) C4'-P energy: -57.298 bonds (distance) P-C4' energy: -71.793 flat angles C4'-P-C4' energy: -67.779 flat angles P-C4'-P energy: -48.759 tors. eta vs tors. theta energy: -78.180 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1591.869432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.869432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.317205 (E_RNA) where: Base-Base interactions energy: -1141.158 where: short stacking energy: -491.245 Base-Backbone interact. energy: -0.998 local terms energy: -451.160826 where: bonds (distance) C4'-P energy: -80.612 bonds (distance) P-C4' energy: -74.255 flat angles C4'-P-C4' energy: -86.809 flat angles P-C4'-P energy: -62.002 tors. eta vs tors. theta energy: -147.482 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1568.877825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.877825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.541297 (E_RNA) where: Base-Base interactions energy: -1100.908 where: short stacking energy: -471.743 Base-Backbone interact. energy: -2.597 local terms energy: -467.037254 where: bonds (distance) C4'-P energy: -74.903 bonds (distance) P-C4' energy: -88.930 flat angles C4'-P-C4' energy: -92.392 flat angles P-C4'-P energy: -62.204 tors. eta vs tors. theta energy: -148.609 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1516.249004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.249004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.309424 (E_RNA) where: Base-Base interactions energy: -1066.822 where: short stacking energy: -473.703 Base-Backbone interact. energy: -1.121 local terms energy: -449.366478 where: bonds (distance) C4'-P energy: -81.691 bonds (distance) P-C4' energy: -75.988 flat angles C4'-P-C4' energy: -89.100 flat angles P-C4'-P energy: -61.796 tors. eta vs tors. theta energy: -140.793 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1514.081674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.081674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.010269 (E_RNA) where: Base-Base interactions energy: -1088.077 where: short stacking energy: -464.900 Base-Backbone interact. energy: -0.381 local terms energy: -427.552003 where: bonds (distance) C4'-P energy: -80.530 bonds (distance) P-C4' energy: -70.420 flat angles C4'-P-C4' energy: -80.599 flat angles P-C4'-P energy: -52.968 tors. eta vs tors. theta energy: -143.036 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1390.366191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.366191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.324782 (E_RNA) where: Base-Base interactions energy: -976.110 where: short stacking energy: -431.908 Base-Backbone interact. energy: -2.556 local terms energy: -412.659414 where: bonds (distance) C4'-P energy: -81.111 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -89.801 flat angles P-C4'-P energy: -59.627 tors. eta vs tors. theta energy: -124.174 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1416.502498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.502498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.723857 (E_RNA) where: Base-Base interactions energy: -1018.285 where: short stacking energy: -451.980 Base-Backbone interact. energy: -1.548 local terms energy: -396.890773 where: bonds (distance) C4'-P energy: -63.594 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -90.142 flat angles P-C4'-P energy: -62.514 tors. eta vs tors. theta energy: -132.045 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1332.586592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.586592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.519644 (E_RNA) where: Base-Base interactions energy: -936.740 where: short stacking energy: -396.017 Base-Backbone interact. energy: -0.447 local terms energy: -396.332261 where: bonds (distance) C4'-P energy: -61.328 bonds (distance) P-C4' energy: -77.973 flat angles C4'-P-C4' energy: -93.549 flat angles P-C4'-P energy: -50.584 tors. eta vs tors. theta energy: -112.899 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1340.201599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.201599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.641229 (E_RNA) where: Base-Base interactions energy: -948.873 where: short stacking energy: -414.651 Base-Backbone interact. energy: -1.268 local terms energy: -391.500090 where: bonds (distance) C4'-P energy: -69.126 bonds (distance) P-C4' energy: -65.378 flat angles C4'-P-C4' energy: -84.194 flat angles P-C4'-P energy: -56.149 tors. eta vs tors. theta energy: -116.653 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1196.961245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.961245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.289191 (E_RNA) where: Base-Base interactions energy: -848.900 where: short stacking energy: -360.569 Base-Backbone interact. energy: -0.520 local terms energy: -347.870086 where: bonds (distance) C4'-P energy: -70.232 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -72.043 flat angles P-C4'-P energy: -54.516 tors. eta vs tors. theta energy: -100.346 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1086.892527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.892527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.367832 (E_RNA) where: Base-Base interactions energy: -772.085 where: short stacking energy: -327.078 Base-Backbone interact. energy: -0.980 local terms energy: -314.303536 where: bonds (distance) C4'-P energy: -64.487 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -76.616 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -82.840 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1599.105228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.105228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.984713 (E_RNA) where: Base-Base interactions energy: -1131.302 where: short stacking energy: -503.522 Base-Backbone interact. energy: -0.738 local terms energy: -467.945410 where: bonds (distance) C4'-P energy: -76.651 bonds (distance) P-C4' energy: -80.970 flat angles C4'-P-C4' energy: -103.186 flat angles P-C4'-P energy: -57.593 tors. eta vs tors. theta energy: -149.547 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1556.750761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.750761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.306028 (E_RNA) where: Base-Base interactions energy: -1094.517 where: short stacking energy: -482.837 Base-Backbone interact. energy: -0.882 local terms energy: -461.907579 where: bonds (distance) C4'-P energy: -83.464 bonds (distance) P-C4' energy: -80.492 flat angles C4'-P-C4' energy: -81.718 flat angles P-C4'-P energy: -64.211 tors. eta vs tors. theta energy: -152.023 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1539.670867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.670867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.295489 (E_RNA) where: Base-Base interactions energy: -1102.559 where: short stacking energy: -475.946 Base-Backbone interact. energy: -0.188 local terms energy: -437.548614 where: bonds (distance) C4'-P energy: -72.192 bonds (distance) P-C4' energy: -70.988 flat angles C4'-P-C4' energy: -100.972 flat angles P-C4'-P energy: -53.215 tors. eta vs tors. theta energy: -140.181 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1526.700669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.700669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.564748 (E_RNA) where: Base-Base interactions energy: -1083.810 where: short stacking energy: -488.469 Base-Backbone interact. energy: -0.417 local terms energy: -443.337732 where: bonds (distance) C4'-P energy: -62.826 bonds (distance) P-C4' energy: -77.317 flat angles C4'-P-C4' energy: -94.738 flat angles P-C4'-P energy: -64.025 tors. eta vs tors. theta energy: -144.431 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1427.907861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.907861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.926055 (E_RNA) where: Base-Base interactions energy: -1013.644 where: short stacking energy: -435.767 Base-Backbone interact. energy: -0.415 local terms energy: -415.867129 where: bonds (distance) C4'-P energy: -67.582 bonds (distance) P-C4' energy: -78.349 flat angles C4'-P-C4' energy: -95.862 flat angles P-C4'-P energy: -51.952 tors. eta vs tors. theta energy: -122.121 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1413.376986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.376986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.286997 (E_RNA) where: Base-Base interactions energy: -1016.369 where: short stacking energy: -448.933 Base-Backbone interact. energy: -0.704 local terms energy: -398.214059 where: bonds (distance) C4'-P energy: -67.520 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -87.259 flat angles P-C4'-P energy: -62.476 tors. eta vs tors. theta energy: -127.286 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1339.846577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.846577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.095890 (E_RNA) where: Base-Base interactions energy: -961.253 where: short stacking energy: -416.829 Base-Backbone interact. energy: 1.162 local terms energy: -381.004187 where: bonds (distance) C4'-P energy: -63.837 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -78.053 flat angles P-C4'-P energy: -55.734 tors. eta vs tors. theta energy: -123.772 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1320.001861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.001861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.287834 (E_RNA) where: Base-Base interactions energy: -949.577 where: short stacking energy: -421.290 Base-Backbone interact. energy: -0.884 local terms energy: -370.826940 where: bonds (distance) C4'-P energy: -60.624 bonds (distance) P-C4' energy: -59.655 flat angles C4'-P-C4' energy: -77.412 flat angles P-C4'-P energy: -56.524 tors. eta vs tors. theta energy: -116.611 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1217.496198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.496198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.662727 (E_RNA) where: Base-Base interactions energy: -844.040 where: short stacking energy: -359.985 Base-Backbone interact. energy: -0.578 local terms energy: -374.044598 where: bonds (distance) C4'-P energy: -73.781 bonds (distance) P-C4' energy: -66.490 flat angles C4'-P-C4' energy: -77.558 flat angles P-C4'-P energy: -54.441 tors. eta vs tors. theta energy: -101.775 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1050.314935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.314935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.780719 (E_RNA) where: Base-Base interactions energy: -748.019 where: short stacking energy: -322.504 Base-Backbone interact. energy: 0.197 local terms energy: -303.958694 where: bonds (distance) C4'-P energy: -62.146 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -68.471 flat angles P-C4'-P energy: -52.829 tors. eta vs tors. theta energy: -72.483 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1606.406538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.406538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.199359 (E_RNA) where: Base-Base interactions energy: -1141.633 where: short stacking energy: -509.071 Base-Backbone interact. energy: -0.961 local terms energy: -464.605153 where: bonds (distance) C4'-P energy: -77.322 bonds (distance) P-C4' energy: -80.338 flat angles C4'-P-C4' energy: -89.234 flat angles P-C4'-P energy: -68.483 tors. eta vs tors. theta energy: -149.228 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1577.716021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.716021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.245378 (E_RNA) where: Base-Base interactions energy: -1108.289 where: short stacking energy: -482.715 Base-Backbone interact. energy: -0.151 local terms energy: -469.805830 where: bonds (distance) C4'-P energy: -78.655 bonds (distance) P-C4' energy: -87.322 flat angles C4'-P-C4' energy: -96.705 flat angles P-C4'-P energy: -66.927 tors. eta vs tors. theta energy: -140.197 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1534.870137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.870137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.138476 (E_RNA) where: Base-Base interactions energy: -1075.229 where: short stacking energy: -460.808 Base-Backbone interact. energy: -0.221 local terms energy: -460.688824 where: bonds (distance) C4'-P energy: -72.202 bonds (distance) P-C4' energy: -78.358 flat angles C4'-P-C4' energy: -94.374 flat angles P-C4'-P energy: -69.631 tors. eta vs tors. theta energy: -146.124 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1526.790200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.790200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.264312 (E_RNA) where: Base-Base interactions energy: -1094.800 where: short stacking energy: -482.350 Base-Backbone interact. energy: -0.180 local terms energy: -433.283805 where: bonds (distance) C4'-P energy: -75.953 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -86.774 flat angles P-C4'-P energy: -59.281 tors. eta vs tors. theta energy: -146.205 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1413.056928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.056928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.787276 (E_RNA) where: Base-Base interactions energy: -1007.082 where: short stacking energy: -420.374 Base-Backbone interact. energy: 2.423 local terms energy: -409.128226 where: bonds (distance) C4'-P energy: -63.545 bonds (distance) P-C4' energy: -76.696 flat angles C4'-P-C4' energy: -86.214 flat angles P-C4'-P energy: -63.346 tors. eta vs tors. theta energy: -119.327 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1417.158778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.158778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.330298 (E_RNA) where: Base-Base interactions energy: -985.628 where: short stacking energy: -423.253 Base-Backbone interact. energy: -1.443 local terms energy: -431.259703 where: bonds (distance) C4'-P energy: -63.716 bonds (distance) P-C4' energy: -87.443 flat angles C4'-P-C4' energy: -91.288 flat angles P-C4'-P energy: -63.729 tors. eta vs tors. theta energy: -125.085 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1362.710543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.710543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.228957 (E_RNA) where: Base-Base interactions energy: -948.536 where: short stacking energy: -419.475 Base-Backbone interact. energy: -1.024 local terms energy: -413.668840 where: bonds (distance) C4'-P energy: -81.113 bonds (distance) P-C4' energy: -61.236 flat angles C4'-P-C4' energy: -85.663 flat angles P-C4'-P energy: -59.536 tors. eta vs tors. theta energy: -126.121 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1301.890184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.890184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.211668 (E_RNA) where: Base-Base interactions energy: -919.991 where: short stacking energy: -383.525 Base-Backbone interact. energy: -1.292 local terms energy: -381.927950 where: bonds (distance) C4'-P energy: -55.050 bonds (distance) P-C4' energy: -74.655 flat angles C4'-P-C4' energy: -87.469 flat angles P-C4'-P energy: -50.493 tors. eta vs tors. theta energy: -114.261 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1217.358399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.358399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.042880 (E_RNA) where: Base-Base interactions energy: -855.676 where: short stacking energy: -364.424 Base-Backbone interact. energy: -1.486 local terms energy: -360.880576 where: bonds (distance) C4'-P energy: -58.701 bonds (distance) P-C4' energy: -63.859 flat angles C4'-P-C4' energy: -79.791 flat angles P-C4'-P energy: -60.213 tors. eta vs tors. theta energy: -98.318 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1073.929677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.929677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.667973 (E_RNA) where: Base-Base interactions energy: -745.333 where: short stacking energy: -305.302 Base-Backbone interact. energy: -1.099 local terms energy: -328.235778 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -80.357 flat angles C4'-P-C4' energy: -75.968 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -81.470 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1604.935528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.935528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.577440 (E_RNA) where: Base-Base interactions energy: -1130.448 where: short stacking energy: -483.385 Base-Backbone interact. energy: -0.607 local terms energy: -474.522035 where: bonds (distance) C4'-P energy: -79.986 bonds (distance) P-C4' energy: -76.251 flat angles C4'-P-C4' energy: -96.258 flat angles P-C4'-P energy: -75.646 tors. eta vs tors. theta energy: -146.381 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1581.538259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.538259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.183627 (E_RNA) where: Base-Base interactions energy: -1125.928 where: short stacking energy: -494.197 Base-Backbone interact. energy: -0.330 local terms energy: -455.925119 where: bonds (distance) C4'-P energy: -63.609 bonds (distance) P-C4' energy: -89.797 flat angles C4'-P-C4' energy: -93.683 flat angles P-C4'-P energy: -65.370 tors. eta vs tors. theta energy: -143.466 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1541.704747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.704747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.830591 (E_RNA) where: Base-Base interactions energy: -1092.842 where: short stacking energy: -482.906 Base-Backbone interact. energy: 0.679 local terms energy: -451.667895 where: bonds (distance) C4'-P energy: -73.601 bonds (distance) P-C4' energy: -77.207 flat angles C4'-P-C4' energy: -92.496 flat angles P-C4'-P energy: -59.358 tors. eta vs tors. theta energy: -149.005 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1523.194857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.194857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.524590 (E_RNA) where: Base-Base interactions energy: -1084.846 where: short stacking energy: -476.150 Base-Backbone interact. energy: -0.299 local terms energy: -438.379429 where: bonds (distance) C4'-P energy: -65.615 bonds (distance) P-C4' energy: -82.374 flat angles C4'-P-C4' energy: -93.456 flat angles P-C4'-P energy: -56.496 tors. eta vs tors. theta energy: -140.439 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1425.207326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.207326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.368968 (E_RNA) where: Base-Base interactions energy: -1016.142 where: short stacking energy: -439.185 Base-Backbone interact. energy: -0.854 local terms energy: -409.373019 where: bonds (distance) C4'-P energy: -64.552 bonds (distance) P-C4' energy: -74.988 flat angles C4'-P-C4' energy: -85.326 flat angles P-C4'-P energy: -53.101 tors. eta vs tors. theta energy: -131.406 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1382.752948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.752948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.513539 (E_RNA) where: Base-Base interactions energy: -995.512 where: short stacking energy: -428.820 Base-Backbone interact. energy: -0.428 local terms energy: -388.573374 where: bonds (distance) C4'-P energy: -63.986 bonds (distance) P-C4' energy: -75.715 flat angles C4'-P-C4' energy: -74.693 flat angles P-C4'-P energy: -48.614 tors. eta vs tors. theta energy: -125.566 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1350.069743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.069743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.864660 (E_RNA) where: Base-Base interactions energy: -949.866 where: short stacking energy: -411.422 Base-Backbone interact. energy: -0.408 local terms energy: -400.590425 where: bonds (distance) C4'-P energy: -72.322 bonds (distance) P-C4' energy: -74.610 flat angles C4'-P-C4' energy: -80.374 flat angles P-C4'-P energy: -47.815 tors. eta vs tors. theta energy: -125.469 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1322.974963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.974963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.329809 (E_RNA) where: Base-Base interactions energy: -941.243 where: short stacking energy: -408.440 Base-Backbone interact. energy: -0.444 local terms energy: -382.642706 where: bonds (distance) C4'-P energy: -76.241 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -77.409 flat angles P-C4'-P energy: -50.312 tors. eta vs tors. theta energy: -122.373 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1212.762785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.762785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.400510 (E_RNA) where: Base-Base interactions energy: -835.624 where: short stacking energy: -367.883 Base-Backbone interact. energy: -0.343 local terms energy: -377.432708 where: bonds (distance) C4'-P energy: -64.760 bonds (distance) P-C4' energy: -67.563 flat angles C4'-P-C4' energy: -85.567 flat angles P-C4'-P energy: -56.483 tors. eta vs tors. theta energy: -103.060 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1067.292359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.292359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.109911 (E_RNA) where: Base-Base interactions energy: -745.413 where: short stacking energy: -300.914 Base-Backbone interact. energy: -1.436 local terms energy: -321.260203 where: bonds (distance) C4'-P energy: -57.579 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -83.542 flat angles P-C4'-P energy: -45.205 tors. eta vs tors. theta energy: -77.472 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1603.497557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.497557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.096353 (E_RNA) where: Base-Base interactions energy: -1129.730 where: short stacking energy: -494.248 Base-Backbone interact. energy: -1.460 local terms energy: -472.906773 where: bonds (distance) C4'-P energy: -87.942 bonds (distance) P-C4' energy: -80.382 flat angles C4'-P-C4' energy: -87.748 flat angles P-C4'-P energy: -73.188 tors. eta vs tors. theta energy: -143.647 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1553.457940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.457940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.091942 (E_RNA) where: Base-Base interactions energy: -1106.574 where: short stacking energy: -498.193 Base-Backbone interact. energy: -1.623 local terms energy: -446.894980 where: bonds (distance) C4'-P energy: -76.205 bonds (distance) P-C4' energy: -67.809 flat angles C4'-P-C4' energy: -95.335 flat angles P-C4'-P energy: -58.944 tors. eta vs tors. theta energy: -148.602 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1556.065100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.065100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.769091 (E_RNA) where: Base-Base interactions energy: -1108.933 where: short stacking energy: -478.492 Base-Backbone interact. energy: -0.142 local terms energy: -447.694134 where: bonds (distance) C4'-P energy: -77.516 bonds (distance) P-C4' energy: -81.966 flat angles C4'-P-C4' energy: -84.176 flat angles P-C4'-P energy: -62.372 tors. eta vs tors. theta energy: -141.665 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1503.888936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.888936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.029028 (E_RNA) where: Base-Base interactions energy: -1083.031 where: short stacking energy: -476.338 Base-Backbone interact. energy: -0.807 local terms energy: -421.191665 where: bonds (distance) C4'-P energy: -74.580 bonds (distance) P-C4' energy: -62.755 flat angles C4'-P-C4' energy: -93.083 flat angles P-C4'-P energy: -48.423 tors. eta vs tors. theta energy: -142.350 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1432.253587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.253587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.138626 (E_RNA) where: Base-Base interactions energy: -1011.457 where: short stacking energy: -445.541 Base-Backbone interact. energy: -0.352 local terms energy: -421.330310 where: bonds (distance) C4'-P energy: -74.189 bonds (distance) P-C4' energy: -72.063 flat angles C4'-P-C4' energy: -88.189 flat angles P-C4'-P energy: -58.934 tors. eta vs tors. theta energy: -127.955 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1341.558253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.558253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.793696 (E_RNA) where: Base-Base interactions energy: -948.909 where: short stacking energy: -404.608 Base-Backbone interact. energy: -3.527 local terms energy: -391.357911 where: bonds (distance) C4'-P energy: -63.124 bonds (distance) P-C4' energy: -71.399 flat angles C4'-P-C4' energy: -86.524 flat angles P-C4'-P energy: -57.702 tors. eta vs tors. theta energy: -112.609 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1364.376985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.376985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.853508 (E_RNA) where: Base-Base interactions energy: -956.881 where: short stacking energy: -427.568 Base-Backbone interact. energy: -0.038 local terms energy: -407.933959 where: bonds (distance) C4'-P energy: -70.036 bonds (distance) P-C4' energy: -63.998 flat angles C4'-P-C4' energy: -83.940 flat angles P-C4'-P energy: -54.310 tors. eta vs tors. theta energy: -135.649 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1374.109609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.109609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.791914 (E_RNA) where: Base-Base interactions energy: -962.900 where: short stacking energy: -422.553 Base-Backbone interact. energy: -1.044 local terms energy: -410.847827 where: bonds (distance) C4'-P energy: -75.078 bonds (distance) P-C4' energy: -75.093 flat angles C4'-P-C4' energy: -83.827 flat angles P-C4'-P energy: -57.360 tors. eta vs tors. theta energy: -119.490 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1234.025188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.025188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.194854 (E_RNA) where: Base-Base interactions energy: -856.649 where: short stacking energy: -372.163 Base-Backbone interact. energy: -2.355 local terms energy: -376.191207 where: bonds (distance) C4'-P energy: -66.446 bonds (distance) P-C4' energy: -76.129 flat angles C4'-P-C4' energy: -78.928 flat angles P-C4'-P energy: -49.520 tors. eta vs tors. theta energy: -105.168 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1106.787820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.787820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.514520 (E_RNA) where: Base-Base interactions energy: -745.572 where: short stacking energy: -318.530 Base-Backbone interact. energy: -1.422 local terms energy: -361.520178 where: bonds (distance) C4'-P energy: -64.247 bonds (distance) P-C4' energy: -80.775 flat angles C4'-P-C4' energy: -76.259 flat angles P-C4'-P energy: -52.703 tors. eta vs tors. theta energy: -87.537 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1614.508495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.508495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.192497 (E_RNA) where: Base-Base interactions energy: -1131.929 where: short stacking energy: -479.564 Base-Backbone interact. energy: -0.641 local terms energy: -482.622018 where: bonds (distance) C4'-P energy: -86.852 bonds (distance) P-C4' energy: -93.114 flat angles C4'-P-C4' energy: -90.411 flat angles P-C4'-P energy: -66.149 tors. eta vs tors. theta energy: -146.097 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1577.056460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.056460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.217306 (E_RNA) where: Base-Base interactions energy: -1113.526 where: short stacking energy: -489.180 Base-Backbone interact. energy: -2.498 local terms energy: -462.193177 where: bonds (distance) C4'-P energy: -66.480 bonds (distance) P-C4' energy: -83.487 flat angles C4'-P-C4' energy: -96.122 flat angles P-C4'-P energy: -66.351 tors. eta vs tors. theta energy: -149.754 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1543.019841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.019841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.664457 (E_RNA) where: Base-Base interactions energy: -1086.448 where: short stacking energy: -470.003 Base-Backbone interact. energy: -0.940 local terms energy: -456.276331 where: bonds (distance) C4'-P energy: -78.549 bonds (distance) P-C4' energy: -78.164 flat angles C4'-P-C4' energy: -100.246 flat angles P-C4'-P energy: -58.414 tors. eta vs tors. theta energy: -140.904 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1514.780704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.780704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.623423 (E_RNA) where: Base-Base interactions energy: -1061.083 where: short stacking energy: -469.410 Base-Backbone interact. energy: 0.315 local terms energy: -454.855300 where: bonds (distance) C4'-P energy: -72.252 bonds (distance) P-C4' energy: -84.140 flat angles C4'-P-C4' energy: -89.028 flat angles P-C4'-P energy: -66.225 tors. eta vs tors. theta energy: -143.210 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1437.722110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.722110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.989049 (E_RNA) where: Base-Base interactions energy: -1023.896 where: short stacking energy: -444.578 Base-Backbone interact. energy: -1.805 local terms energy: -414.287934 where: bonds (distance) C4'-P energy: -69.898 bonds (distance) P-C4' energy: -72.139 flat angles C4'-P-C4' energy: -80.548 flat angles P-C4'-P energy: -62.888 tors. eta vs tors. theta energy: -128.816 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1382.411136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.411136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.062476 (E_RNA) where: Base-Base interactions energy: -978.363 where: short stacking energy: -406.777 Base-Backbone interact. energy: -1.654 local terms energy: -403.045491 where: bonds (distance) C4'-P energy: -69.629 bonds (distance) P-C4' energy: -70.877 flat angles C4'-P-C4' energy: -78.119 flat angles P-C4'-P energy: -62.849 tors. eta vs tors. theta energy: -121.571 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1367.029567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.029567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.539613 (E_RNA) where: Base-Base interactions energy: -983.128 where: short stacking energy: -428.230 Base-Backbone interact. energy: -0.662 local terms energy: -383.750498 where: bonds (distance) C4'-P energy: -59.237 bonds (distance) P-C4' energy: -66.932 flat angles C4'-P-C4' energy: -76.786 flat angles P-C4'-P energy: -52.111 tors. eta vs tors. theta energy: -128.685 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1313.112660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.112660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.158846 (E_RNA) where: Base-Base interactions energy: -942.104 where: short stacking energy: -403.422 Base-Backbone interact. energy: -0.608 local terms energy: -371.447582 where: bonds (distance) C4'-P energy: -64.217 bonds (distance) P-C4' energy: -60.866 flat angles C4'-P-C4' energy: -79.389 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -111.418 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1242.111100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.111100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.889207 (E_RNA) where: Base-Base interactions energy: -882.161 where: short stacking energy: -383.546 Base-Backbone interact. energy: -0.433 local terms energy: -360.294887 where: bonds (distance) C4'-P energy: -60.203 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -69.262 flat angles P-C4'-P energy: -57.364 tors. eta vs tors. theta energy: -118.558 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1116.772682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.772682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.489952 (E_RNA) where: Base-Base interactions energy: -756.713 where: short stacking energy: -331.851 Base-Backbone interact. energy: -0.479 local terms energy: -360.298093 where: bonds (distance) C4'-P energy: -63.808 bonds (distance) P-C4' energy: -76.085 flat angles C4'-P-C4' energy: -70.393 flat angles P-C4'-P energy: -57.218 tors. eta vs tors. theta energy: -92.794 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1630.494335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.494335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.134662 (E_RNA) where: Base-Base interactions energy: -1161.948 where: short stacking energy: -499.643 Base-Backbone interact. energy: -1.431 local terms energy: -467.755156 where: bonds (distance) C4'-P energy: -77.071 bonds (distance) P-C4' energy: -87.869 flat angles C4'-P-C4' energy: -96.583 flat angles P-C4'-P energy: -61.423 tors. eta vs tors. theta energy: -144.810 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1566.266992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.266992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.217519 (E_RNA) where: Base-Base interactions energy: -1105.413 where: short stacking energy: -470.544 Base-Backbone interact. energy: -0.827 local terms energy: -461.977762 where: bonds (distance) C4'-P energy: -75.213 bonds (distance) P-C4' energy: -85.988 flat angles C4'-P-C4' energy: -91.908 flat angles P-C4'-P energy: -67.306 tors. eta vs tors. theta energy: -141.564 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1527.115847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.115847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.414194 (E_RNA) where: Base-Base interactions energy: -1083.974 where: short stacking energy: -474.613 Base-Backbone interact. energy: -1.436 local terms energy: -443.004090 where: bonds (distance) C4'-P energy: -75.606 bonds (distance) P-C4' energy: -79.307 flat angles C4'-P-C4' energy: -96.689 flat angles P-C4'-P energy: -48.574 tors. eta vs tors. theta energy: -142.828 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1541.409200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.409200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.694253 (E_RNA) where: Base-Base interactions energy: -1104.988 where: short stacking energy: -489.283 Base-Backbone interact. energy: -0.190 local terms energy: -437.516335 where: bonds (distance) C4'-P energy: -66.754 bonds (distance) P-C4' energy: -82.311 flat angles C4'-P-C4' energy: -95.800 flat angles P-C4'-P energy: -52.663 tors. eta vs tors. theta energy: -139.988 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1437.321786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.321786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.405029 (E_RNA) where: Base-Base interactions energy: -1012.292 where: short stacking energy: -454.752 Base-Backbone interact. energy: -0.266 local terms energy: -426.846510 where: bonds (distance) C4'-P energy: -74.068 bonds (distance) P-C4' energy: -71.949 flat angles C4'-P-C4' energy: -83.685 flat angles P-C4'-P energy: -59.521 tors. eta vs tors. theta energy: -137.624 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1386.417383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.417383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.830594 (E_RNA) where: Base-Base interactions energy: -1000.458 where: short stacking energy: -411.773 Base-Backbone interact. energy: -1.516 local terms energy: -384.856333 where: bonds (distance) C4'-P energy: -68.551 bonds (distance) P-C4' energy: -66.631 flat angles C4'-P-C4' energy: -86.845 flat angles P-C4'-P energy: -50.892 tors. eta vs tors. theta energy: -111.937 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1334.946394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.946394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.264825 (E_RNA) where: Base-Base interactions energy: -945.353 where: short stacking energy: -414.073 Base-Backbone interact. energy: -0.481 local terms energy: -389.430516 where: bonds (distance) C4'-P energy: -68.408 bonds (distance) P-C4' energy: -67.722 flat angles C4'-P-C4' energy: -79.279 flat angles P-C4'-P energy: -53.661 tors. eta vs tors. theta energy: -120.361 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1256.732457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.732457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.302992 (E_RNA) where: Base-Base interactions energy: -902.218 where: short stacking energy: -374.122 Base-Backbone interact. energy: 2.764 local terms energy: -358.849038 where: bonds (distance) C4'-P energy: -68.644 bonds (distance) P-C4' energy: -63.368 flat angles C4'-P-C4' energy: -69.372 flat angles P-C4'-P energy: -60.356 tors. eta vs tors. theta energy: -97.108 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1202.434923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.434923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.980263 (E_RNA) where: Base-Base interactions energy: -829.781 where: short stacking energy: -361.799 Base-Backbone interact. energy: -1.857 local terms energy: -371.342812 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -70.383 flat angles C4'-P-C4' energy: -91.324 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -107.451 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1124.700884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.700884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.745640 (E_RNA) where: Base-Base interactions energy: -786.801 where: short stacking energy: -341.288 Base-Backbone interact. energy: -1.524 local terms energy: -337.420705 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -82.507 flat angles P-C4'-P energy: -51.838 tors. eta vs tors. theta energy: -88.201 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1602.386775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.386775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.482311 (E_RNA) where: Base-Base interactions energy: -1146.547 where: short stacking energy: -496.944 Base-Backbone interact. energy: -1.228 local terms energy: -454.707212 where: bonds (distance) C4'-P energy: -77.796 bonds (distance) P-C4' energy: -72.883 flat angles C4'-P-C4' energy: -99.069 flat angles P-C4'-P energy: -56.416 tors. eta vs tors. theta energy: -148.544 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1579.375061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.375061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.760445 (E_RNA) where: Base-Base interactions energy: -1128.839 where: short stacking energy: -485.318 Base-Backbone interact. energy: 0.108 local terms energy: -452.029438 where: bonds (distance) C4'-P energy: -76.101 bonds (distance) P-C4' energy: -70.723 flat angles C4'-P-C4' energy: -93.515 flat angles P-C4'-P energy: -68.747 tors. eta vs tors. theta energy: -142.943 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1545.179006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.179006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.101881 (E_RNA) where: Base-Base interactions energy: -1097.774 where: short stacking energy: -480.831 Base-Backbone interact. energy: -0.692 local terms energy: -447.635738 where: bonds (distance) C4'-P energy: -75.419 bonds (distance) P-C4' energy: -75.235 flat angles C4'-P-C4' energy: -87.317 flat angles P-C4'-P energy: -62.964 tors. eta vs tors. theta energy: -146.701 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1521.737905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.737905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.253236 (E_RNA) where: Base-Base interactions energy: -1093.593 where: short stacking energy: -464.104 Base-Backbone interact. energy: -1.330 local terms energy: -428.331042 where: bonds (distance) C4'-P energy: -62.095 bonds (distance) P-C4' energy: -79.445 flat angles C4'-P-C4' energy: -90.793 flat angles P-C4'-P energy: -56.721 tors. eta vs tors. theta energy: -139.278 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1441.130191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.130191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.168836 (E_RNA) where: Base-Base interactions energy: -1012.358 where: short stacking energy: -444.741 Base-Backbone interact. energy: 0.520 local terms energy: -430.331079 where: bonds (distance) C4'-P energy: -79.370 bonds (distance) P-C4' energy: -72.429 flat angles C4'-P-C4' energy: -87.681 flat angles P-C4'-P energy: -56.508 tors. eta vs tors. theta energy: -134.343 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1417.651042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.651042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.993544 (E_RNA) where: Base-Base interactions energy: -998.279 where: short stacking energy: -441.749 Base-Backbone interact. energy: -0.924 local terms energy: -418.789994 where: bonds (distance) C4'-P energy: -78.628 bonds (distance) P-C4' energy: -69.784 flat angles C4'-P-C4' energy: -85.791 flat angles P-C4'-P energy: -56.947 tors. eta vs tors. theta energy: -127.640 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1346.521298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.521298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.082480 (E_RNA) where: Base-Base interactions energy: -983.766 where: short stacking energy: -430.405 Base-Backbone interact. energy: -1.191 local terms energy: -362.125695 where: bonds (distance) C4'-P energy: -63.401 bonds (distance) P-C4' energy: -61.451 flat angles C4'-P-C4' energy: -73.238 flat angles P-C4'-P energy: -43.343 tors. eta vs tors. theta energy: -120.692 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1276.702453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.702453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.101375 (E_RNA) where: Base-Base interactions energy: -913.767 where: short stacking energy: -390.395 Base-Backbone interact. energy: -1.192 local terms energy: -362.142804 where: bonds (distance) C4'-P energy: -68.946 bonds (distance) P-C4' energy: -59.686 flat angles C4'-P-C4' energy: -72.401 flat angles P-C4'-P energy: -58.163 tors. eta vs tors. theta energy: -102.947 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1159.613954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.613954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.998047 (E_RNA) where: Base-Base interactions energy: -804.649 where: short stacking energy: -347.430 Base-Backbone interact. energy: -0.132 local terms energy: -355.216422 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -74.531 flat angles C4'-P-C4' energy: -89.248 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -96.810 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1143.153813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.153813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.179199 (E_RNA) where: Base-Base interactions energy: -809.089 where: short stacking energy: -316.519 Base-Backbone interact. energy: -1.174 local terms energy: -334.916477 where: bonds (distance) C4'-P energy: -62.586 bonds (distance) P-C4' energy: -66.416 flat angles C4'-P-C4' energy: -74.211 flat angles P-C4'-P energy: -52.578 tors. eta vs tors. theta energy: -79.125 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1600.329740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.329740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.934250 (E_RNA) where: Base-Base interactions energy: -1127.455 where: short stacking energy: -491.894 Base-Backbone interact. energy: -2.109 local terms energy: -471.370115 where: bonds (distance) C4'-P energy: -85.124 bonds (distance) P-C4' energy: -79.426 flat angles C4'-P-C4' energy: -93.241 flat angles P-C4'-P energy: -67.640 tors. eta vs tors. theta energy: -145.940 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1584.817513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.817513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.654664 (E_RNA) where: Base-Base interactions energy: -1131.319 where: short stacking energy: -487.003 Base-Backbone interact. energy: -0.746 local terms energy: -454.590524 where: bonds (distance) C4'-P energy: -71.609 bonds (distance) P-C4' energy: -78.957 flat angles C4'-P-C4' energy: -99.219 flat angles P-C4'-P energy: -56.384 tors. eta vs tors. theta energy: -148.422 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1548.839520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.839520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.969905 (E_RNA) where: Base-Base interactions energy: -1090.445 where: short stacking energy: -472.775 Base-Backbone interact. energy: -0.363 local terms energy: -459.161792 where: bonds (distance) C4'-P energy: -81.145 bonds (distance) P-C4' energy: -73.444 flat angles C4'-P-C4' energy: -96.763 flat angles P-C4'-P energy: -63.303 tors. eta vs tors. theta energy: -144.507 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1461.671009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.671009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.648084 (E_RNA) where: Base-Base interactions energy: -1025.476 where: short stacking energy: -460.871 Base-Backbone interact. energy: -0.932 local terms energy: -436.240647 where: bonds (distance) C4'-P energy: -69.359 bonds (distance) P-C4' energy: -72.863 flat angles C4'-P-C4' energy: -91.526 flat angles P-C4'-P energy: -62.899 tors. eta vs tors. theta energy: -139.594 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1494.008476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.008476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.437710 (E_RNA) where: Base-Base interactions energy: -1072.314 where: short stacking energy: -464.822 Base-Backbone interact. energy: -0.639 local terms energy: -421.485074 where: bonds (distance) C4'-P energy: -72.154 bonds (distance) P-C4' energy: -67.783 flat angles C4'-P-C4' energy: -85.996 flat angles P-C4'-P energy: -58.839 tors. eta vs tors. theta energy: -136.713 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1398.299233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.299233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.245709 (E_RNA) where: Base-Base interactions energy: -994.139 where: short stacking energy: -422.994 Base-Backbone interact. energy: 0.845 local terms energy: -405.951046 where: bonds (distance) C4'-P energy: -73.641 bonds (distance) P-C4' energy: -75.506 flat angles C4'-P-C4' energy: -75.309 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -132.441 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1357.412726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.412726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.584765 (E_RNA) where: Base-Base interactions energy: -974.397 where: short stacking energy: -427.056 Base-Backbone interact. energy: -1.426 local terms energy: -383.762689 where: bonds (distance) C4'-P energy: -78.666 bonds (distance) P-C4' energy: -64.794 flat angles C4'-P-C4' energy: -72.666 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -125.235 Dist. restrs. and SS energy: 2.172 (S_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: 361 Temperature: 1.250000 Total energy: -1270.963779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.963779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.441404 (E_RNA) where: Base-Base interactions energy: -913.271 where: short stacking energy: -390.339 Base-Backbone interact. energy: -0.379 local terms energy: -357.792011 where: bonds (distance) C4'-P energy: -61.207 bonds (distance) P-C4' energy: -62.029 flat angles C4'-P-C4' energy: -83.672 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -110.485 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1141.008723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.008723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.845037 (E_RNA) where: Base-Base interactions energy: -779.106 where: short stacking energy: -333.109 Base-Backbone interact. energy: -1.514 local terms energy: -361.225291 where: bonds (distance) C4'-P energy: -75.381 bonds (distance) P-C4' energy: -66.341 flat angles C4'-P-C4' energy: -80.170 flat angles P-C4'-P energy: -51.031 tors. eta vs tors. theta energy: -88.302 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1164.834148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.834148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.531611 (E_RNA) where: Base-Base interactions energy: -812.123 where: short stacking energy: -335.087 Base-Backbone interact. energy: -3.720 local terms energy: -350.689221 where: bonds (distance) C4'-P energy: -58.809 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -73.771 flat angles P-C4'-P energy: -60.933 tors. eta vs tors. theta energy: -94.487 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1597.562981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.562981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.307927 (E_RNA) where: Base-Base interactions energy: -1136.626 where: short stacking energy: -493.122 Base-Backbone interact. energy: -0.358 local terms energy: -461.323321 where: bonds (distance) C4'-P energy: -81.300 bonds (distance) P-C4' energy: -77.894 flat angles C4'-P-C4' energy: -90.830 flat angles P-C4'-P energy: -57.828 tors. eta vs tors. theta energy: -153.472 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1573.424081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.424081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.302155 (E_RNA) where: Base-Base interactions energy: -1110.730 where: short stacking energy: -484.752 Base-Backbone interact. energy: -2.122 local terms energy: -463.449810 where: bonds (distance) C4'-P energy: -68.984 bonds (distance) P-C4' energy: -85.227 flat angles C4'-P-C4' energy: -97.012 flat angles P-C4'-P energy: -69.750 tors. eta vs tors. theta energy: -142.477 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1533.032516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.032516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.418096 (E_RNA) where: Base-Base interactions energy: -1067.114 where: short stacking energy: -480.653 Base-Backbone interact. energy: -1.720 local terms energy: -464.583631 where: bonds (distance) C4'-P energy: -73.498 bonds (distance) P-C4' energy: -82.978 flat angles C4'-P-C4' energy: -100.302 flat angles P-C4'-P energy: -57.221 tors. eta vs tors. theta energy: -150.583 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1451.835953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.835953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.004125 (E_RNA) where: Base-Base interactions energy: -1024.618 where: short stacking energy: -475.221 Base-Backbone interact. energy: -2.327 local terms energy: -426.059098 where: bonds (distance) C4'-P energy: -76.068 bonds (distance) P-C4' energy: -75.720 flat angles C4'-P-C4' energy: -82.839 flat angles P-C4'-P energy: -52.628 tors. eta vs tors. theta energy: -138.804 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1457.212193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.212193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.859545 (E_RNA) where: Base-Base interactions energy: -1025.676 where: short stacking energy: -460.718 Base-Backbone interact. energy: 1.792 local terms energy: -434.976135 where: bonds (distance) C4'-P energy: -78.883 bonds (distance) P-C4' energy: -69.307 flat angles C4'-P-C4' energy: -84.253 flat angles P-C4'-P energy: -62.243 tors. eta vs tors. theta energy: -140.289 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1427.249996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.249996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.943224 (E_RNA) where: Base-Base interactions energy: -1029.150 where: short stacking energy: -440.557 Base-Backbone interact. energy: -0.503 local terms energy: -398.290397 where: bonds (distance) C4'-P energy: -60.649 bonds (distance) P-C4' energy: -71.356 flat angles C4'-P-C4' energy: -86.108 flat angles P-C4'-P energy: -55.566 tors. eta vs tors. theta energy: -124.611 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1315.164394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.164394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.157683 (E_RNA) where: Base-Base interactions energy: -933.975 where: short stacking energy: -391.259 Base-Backbone interact. energy: -2.097 local terms energy: -380.084952 where: bonds (distance) C4'-P energy: -66.002 bonds (distance) P-C4' energy: -64.387 flat angles C4'-P-C4' energy: -86.200 flat angles P-C4'-P energy: -53.074 tors. eta vs tors. theta energy: -110.422 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1285.484485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.484485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.518841 (E_RNA) where: Base-Base interactions energy: -911.084 where: short stacking energy: -390.160 Base-Backbone interact. energy: -1.169 local terms energy: -374.265306 where: bonds (distance) C4'-P energy: -65.190 bonds (distance) P-C4' energy: -65.416 flat angles C4'-P-C4' energy: -79.057 flat angles P-C4'-P energy: -57.358 tors. eta vs tors. theta energy: -107.245 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1193.435901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.435901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.539361 (E_RNA) where: Base-Base interactions energy: -836.630 where: short stacking energy: -359.998 Base-Backbone interact. energy: 0.658 local terms energy: -358.567312 where: bonds (distance) C4'-P energy: -68.697 bonds (distance) P-C4' energy: -67.140 flat angles C4'-P-C4' energy: -73.378 flat angles P-C4'-P energy: -46.492 tors. eta vs tors. theta energy: -102.861 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1069.332692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.332692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.235882 (E_RNA) where: Base-Base interactions energy: -764.695 where: short stacking energy: -333.799 Base-Backbone interact. energy: -1.257 local terms energy: -305.283930 where: bonds (distance) C4'-P energy: -64.473 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -68.700 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -83.202 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1601.204895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.204895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.259013 (E_RNA) where: Base-Base interactions energy: -1144.531 where: short stacking energy: -489.648 Base-Backbone interact. energy: -0.688 local terms energy: -457.040370 where: bonds (distance) C4'-P energy: -71.271 bonds (distance) P-C4' energy: -74.561 flat angles C4'-P-C4' energy: -98.178 flat angles P-C4'-P energy: -69.655 tors. eta vs tors. theta energy: -143.376 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1567.688421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.688421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.004243 (E_RNA) where: Base-Base interactions energy: -1111.580 where: short stacking energy: -486.764 Base-Backbone interact. energy: -1.444 local terms energy: -454.980316 where: bonds (distance) C4'-P energy: -78.854 bonds (distance) P-C4' energy: -73.856 flat angles C4'-P-C4' energy: -99.084 flat angles P-C4'-P energy: -61.357 tors. eta vs tors. theta energy: -141.830 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1544.570063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.570063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.291910 (E_RNA) where: Base-Base interactions energy: -1108.727 where: short stacking energy: -477.289 Base-Backbone interact. energy: -1.045 local terms energy: -436.519932 where: bonds (distance) C4'-P energy: -77.109 bonds (distance) P-C4' energy: -74.659 flat angles C4'-P-C4' energy: -84.956 flat angles P-C4'-P energy: -56.928 tors. eta vs tors. theta energy: -142.867 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1460.912536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.912536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.728875 (E_RNA) where: Base-Base interactions energy: -1047.403 where: short stacking energy: -461.393 Base-Backbone interact. energy: -0.335 local terms energy: -414.990683 where: bonds (distance) C4'-P energy: -68.103 bonds (distance) P-C4' energy: -62.555 flat angles C4'-P-C4' energy: -95.456 flat angles P-C4'-P energy: -54.380 tors. eta vs tors. theta energy: -134.498 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1433.307761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.307761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.680693 (E_RNA) where: Base-Base interactions energy: -1015.008 where: short stacking energy: -448.007 Base-Backbone interact. energy: -0.871 local terms energy: -417.801778 where: bonds (distance) C4'-P energy: -74.288 bonds (distance) P-C4' energy: -69.263 flat angles C4'-P-C4' energy: -82.348 flat angles P-C4'-P energy: -62.640 tors. eta vs tors. theta energy: -129.262 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1364.377812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.377812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.033302 (E_RNA) where: Base-Base interactions energy: -965.341 where: short stacking energy: -403.200 Base-Backbone interact. energy: -0.715 local terms energy: -398.977676 where: bonds (distance) C4'-P energy: -66.573 bonds (distance) P-C4' energy: -72.492 flat angles C4'-P-C4' energy: -85.934 flat angles P-C4'-P energy: -61.705 tors. eta vs tors. theta energy: -112.274 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1419.074348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.074348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.965939 (E_RNA) where: Base-Base interactions energy: -1029.806 where: short stacking energy: -444.873 Base-Backbone interact. energy: -0.122 local terms energy: -390.038377 where: bonds (distance) C4'-P energy: -65.197 bonds (distance) P-C4' energy: -62.301 flat angles C4'-P-C4' energy: -85.130 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -133.120 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1288.867134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.867134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.874181 (E_RNA) where: Base-Base interactions energy: -926.342 where: short stacking energy: -371.333 Base-Backbone interact. energy: -1.398 local terms energy: -362.133743 where: bonds (distance) C4'-P energy: -60.360 bonds (distance) P-C4' energy: -64.709 flat angles C4'-P-C4' energy: -74.706 flat angles P-C4'-P energy: -56.298 tors. eta vs tors. theta energy: -106.060 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1126.212136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.212136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.259575 (E_RNA) where: Base-Base interactions energy: -795.622 where: short stacking energy: -342.826 Base-Backbone interact. energy: -0.279 local terms energy: -331.358697 where: bonds (distance) C4'-P energy: -57.208 bonds (distance) P-C4' energy: -70.876 flat angles C4'-P-C4' energy: -69.360 flat angles P-C4'-P energy: -48.026 tors. eta vs tors. theta energy: -85.889 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1086.905463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.905463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.626734 (E_RNA) where: Base-Base interactions energy: -759.893 where: short stacking energy: -334.976 Base-Backbone interact. energy: -0.349 local terms energy: -327.384134 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -67.632 flat angles C4'-P-C4' energy: -75.349 flat angles P-C4'-P energy: -44.332 tors. eta vs tors. theta energy: -89.982 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1606.763761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.763761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.242169 (E_RNA) where: Base-Base interactions energy: -1141.694 where: short stacking energy: -507.006 Base-Backbone interact. energy: -1.782 local terms energy: -463.766753 where: bonds (distance) C4'-P energy: -75.457 bonds (distance) P-C4' energy: -77.119 flat angles C4'-P-C4' energy: -95.689 flat angles P-C4'-P energy: -60.741 tors. eta vs tors. theta energy: -154.761 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1562.384653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.384653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.900184 (E_RNA) where: Base-Base interactions energy: -1109.477 where: short stacking energy: -477.823 Base-Backbone interact. energy: -0.852 local terms energy: -452.571500 where: bonds (distance) C4'-P energy: -78.743 bonds (distance) P-C4' energy: -70.959 flat angles C4'-P-C4' energy: -97.814 flat angles P-C4'-P energy: -53.726 tors. eta vs tors. theta energy: -151.329 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1528.260103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.260103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.867660 (E_RNA) where: Base-Base interactions energy: -1081.406 where: short stacking energy: -488.268 Base-Backbone interact. energy: -0.394 local terms energy: -448.068029 where: bonds (distance) C4'-P energy: -72.231 bonds (distance) P-C4' energy: -81.356 flat angles C4'-P-C4' energy: -87.439 flat angles P-C4'-P energy: -65.565 tors. eta vs tors. theta energy: -141.477 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1477.816225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.816225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.096965 (E_RNA) where: Base-Base interactions energy: -1032.146 where: short stacking energy: -464.166 Base-Backbone interact. energy: -2.044 local terms energy: -443.907439 where: bonds (distance) C4'-P energy: -79.621 bonds (distance) P-C4' energy: -81.558 flat angles C4'-P-C4' energy: -79.014 flat angles P-C4'-P energy: -66.400 tors. eta vs tors. theta energy: -137.314 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1465.481403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.481403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.110740 (E_RNA) where: Base-Base interactions energy: -1039.299 where: short stacking energy: -460.480 Base-Backbone interact. energy: -0.993 local terms energy: -427.818607 where: bonds (distance) C4'-P energy: -68.948 bonds (distance) P-C4' energy: -83.064 flat angles C4'-P-C4' energy: -91.504 flat angles P-C4'-P energy: -48.217 tors. eta vs tors. theta energy: -136.085 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1368.572110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.572110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.407732 (E_RNA) where: Base-Base interactions energy: -963.548 where: short stacking energy: -402.204 Base-Backbone interact. energy: -1.319 local terms energy: -404.540650 where: bonds (distance) C4'-P energy: -73.981 bonds (distance) P-C4' energy: -72.760 flat angles C4'-P-C4' energy: -88.199 flat angles P-C4'-P energy: -57.292 tors. eta vs tors. theta energy: -112.307 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1420.749046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.749046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.487239 (E_RNA) where: Base-Base interactions energy: -1014.318 where: short stacking energy: -432.317 Base-Backbone interact. energy: 2.518 local terms energy: -410.687191 where: bonds (distance) C4'-P energy: -63.983 bonds (distance) P-C4' energy: -64.723 flat angles C4'-P-C4' energy: -86.447 flat angles P-C4'-P energy: -57.995 tors. eta vs tors. theta energy: -137.539 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1295.940934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.940934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.496180 (E_RNA) where: Base-Base interactions energy: -916.576 where: short stacking energy: -407.181 Base-Backbone interact. energy: -1.730 local terms energy: -378.189978 where: bonds (distance) C4'-P energy: -68.468 bonds (distance) P-C4' energy: -70.675 flat angles C4'-P-C4' energy: -78.905 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -114.106 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1183.659389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.659389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.411696 (E_RNA) where: Base-Base interactions energy: -827.411 where: short stacking energy: -346.920 Base-Backbone interact. energy: -1.165 local terms energy: -357.835200 where: bonds (distance) C4'-P energy: -65.805 bonds (distance) P-C4' energy: -70.408 flat angles C4'-P-C4' energy: -72.008 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -100.996 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1108.002364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.002364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.148351 (E_RNA) where: Base-Base interactions energy: -796.162 where: short stacking energy: -323.143 Base-Backbone interact. energy: -4.177 local terms energy: -308.809533 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -64.293 flat angles C4'-P-C4' energy: -76.118 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -73.778 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1610.748889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.748889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.954421 (E_RNA) where: Base-Base interactions energy: -1146.604 where: short stacking energy: -501.976 Base-Backbone interact. energy: -0.927 local terms energy: -463.423850 where: bonds (distance) C4'-P energy: -82.995 bonds (distance) P-C4' energy: -82.021 flat angles C4'-P-C4' energy: -90.291 flat angles P-C4'-P energy: -59.413 tors. eta vs tors. theta energy: -148.704 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1562.963261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.963261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.165041 (E_RNA) where: Base-Base interactions energy: -1123.413 where: short stacking energy: -495.153 Base-Backbone interact. energy: -1.091 local terms energy: -438.660747 where: bonds (distance) C4'-P energy: -74.614 bonds (distance) P-C4' energy: -76.004 flat angles C4'-P-C4' energy: -94.065 flat angles P-C4'-P energy: -49.472 tors. eta vs tors. theta energy: -144.505 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1534.476869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.476869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.126282 (E_RNA) where: Base-Base interactions energy: -1099.022 where: short stacking energy: -472.055 Base-Backbone interact. energy: -0.933 local terms energy: -435.171503 where: bonds (distance) C4'-P energy: -86.183 bonds (distance) P-C4' energy: -66.367 flat angles C4'-P-C4' energy: -91.976 flat angles P-C4'-P energy: -57.026 tors. eta vs tors. theta energy: -133.620 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1476.938515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.938515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.617782 (E_RNA) where: Base-Base interactions energy: -1058.861 where: short stacking energy: -475.355 Base-Backbone interact. energy: -0.956 local terms energy: -417.800619 where: bonds (distance) C4'-P energy: -72.508 bonds (distance) P-C4' energy: -69.822 flat angles C4'-P-C4' energy: -88.914 flat angles P-C4'-P energy: -49.161 tors. eta vs tors. theta energy: -137.397 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1456.645964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.645964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.007181 (E_RNA) where: Base-Base interactions energy: -1036.961 where: short stacking energy: -439.876 Base-Backbone interact. energy: 0.738 local terms energy: -422.784284 where: bonds (distance) C4'-P energy: -74.145 bonds (distance) P-C4' energy: -80.909 flat angles C4'-P-C4' energy: -87.441 flat angles P-C4'-P energy: -50.593 tors. eta vs tors. theta energy: -129.697 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1379.817184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.817184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.441465 (E_RNA) where: Base-Base interactions energy: -977.659 where: short stacking energy: -413.819 Base-Backbone interact. energy: -0.942 local terms energy: -401.840710 where: bonds (distance) C4'-P energy: -73.919 bonds (distance) P-C4' energy: -69.125 flat angles C4'-P-C4' energy: -89.053 flat angles P-C4'-P energy: -50.684 tors. eta vs tors. theta energy: -119.059 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1357.595691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.595691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.492871 (E_RNA) where: Base-Base interactions energy: -958.459 where: short stacking energy: -397.548 Base-Backbone interact. energy: -1.049 local terms energy: -398.984193 where: bonds (distance) C4'-P energy: -71.657 bonds (distance) P-C4' energy: -79.801 flat angles C4'-P-C4' energy: -75.487 flat angles P-C4'-P energy: -59.122 tors. eta vs tors. theta energy: -112.918 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1284.818060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.818060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.015622 (E_RNA) where: Base-Base interactions energy: -933.989 where: short stacking energy: -399.604 Base-Backbone interact. energy: -0.668 local terms energy: -351.359404 where: bonds (distance) C4'-P energy: -61.178 bonds (distance) P-C4' energy: -63.105 flat angles C4'-P-C4' energy: -70.323 flat angles P-C4'-P energy: -50.075 tors. eta vs tors. theta energy: -106.678 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1179.089665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.089665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.323205 (E_RNA) where: Base-Base interactions energy: -828.184 where: short stacking energy: -359.289 Base-Backbone interact. energy: -1.705 local terms energy: -350.434379 where: bonds (distance) C4'-P energy: -68.369 bonds (distance) P-C4' energy: -58.389 flat angles C4'-P-C4' energy: -76.927 flat angles P-C4'-P energy: -44.135 tors. eta vs tors. theta energy: -102.615 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1128.885985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.885985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.631523 (E_RNA) where: Base-Base interactions energy: -823.570 where: short stacking energy: -338.588 Base-Backbone interact. energy: -2.425 local terms energy: -303.636425 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -61.167 flat angles C4'-P-C4' energy: -67.335 flat angles P-C4'-P energy: -41.662 tors. eta vs tors. theta energy: -84.372 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1604.796049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.796049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.224619 (E_RNA) where: Base-Base interactions energy: -1135.152 where: short stacking energy: -507.067 Base-Backbone interact. energy: -0.541 local terms energy: -469.532010 where: bonds (distance) C4'-P energy: -86.900 bonds (distance) P-C4' energy: -78.152 flat angles C4'-P-C4' energy: -94.220 flat angles P-C4'-P energy: -63.897 tors. eta vs tors. theta energy: -146.363 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1596.203155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.203155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.631028 (E_RNA) where: Base-Base interactions energy: -1119.575 where: short stacking energy: -489.181 Base-Backbone interact. energy: -0.256 local terms energy: -476.800270 where: bonds (distance) C4'-P energy: -78.367 bonds (distance) P-C4' energy: -80.354 flat angles C4'-P-C4' energy: -98.852 flat angles P-C4'-P energy: -71.560 tors. eta vs tors. theta energy: -147.667 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1537.582536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.582536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.112738 (E_RNA) where: Base-Base interactions energy: -1105.596 where: short stacking energy: -472.415 Base-Backbone interact. energy: -0.596 local terms energy: -432.920697 where: bonds (distance) C4'-P energy: -62.951 bonds (distance) P-C4' energy: -82.628 flat angles C4'-P-C4' energy: -87.526 flat angles P-C4'-P energy: -57.780 tors. eta vs tors. theta energy: -142.036 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1478.266399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.266399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.257314 (E_RNA) where: Base-Base interactions energy: -1032.709 where: short stacking energy: -448.758 Base-Backbone interact. energy: -0.347 local terms energy: -446.201420 where: bonds (distance) C4'-P energy: -75.421 bonds (distance) P-C4' energy: -84.178 flat angles C4'-P-C4' energy: -93.365 flat angles P-C4'-P energy: -56.546 tors. eta vs tors. theta energy: -136.691 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1400.467709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.467709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.473545 (E_RNA) where: Base-Base interactions energy: -985.453 where: short stacking energy: -440.287 Base-Backbone interact. energy: -0.861 local terms energy: -415.158993 where: bonds (distance) C4'-P energy: -67.668 bonds (distance) P-C4' energy: -76.060 flat angles C4'-P-C4' energy: -86.313 flat angles P-C4'-P energy: -56.427 tors. eta vs tors. theta energy: -128.692 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1374.585532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.585532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.166280 (E_RNA) where: Base-Base interactions energy: -972.563 where: short stacking energy: -423.017 Base-Backbone interact. energy: -0.352 local terms energy: -402.250758 where: bonds (distance) C4'-P energy: -77.221 bonds (distance) P-C4' energy: -60.444 flat angles C4'-P-C4' energy: -81.150 flat angles P-C4'-P energy: -62.994 tors. eta vs tors. theta energy: -120.443 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1423.613712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.613712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.902100 (E_RNA) where: Base-Base interactions energy: -1014.898 where: short stacking energy: -445.182 Base-Backbone interact. energy: -0.452 local terms energy: -409.552434 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -67.106 flat angles C4'-P-C4' energy: -89.278 flat angles P-C4'-P energy: -57.115 tors. eta vs tors. theta energy: -135.093 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1287.877630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.877630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.639813 (E_RNA) where: Base-Base interactions energy: -896.146 where: short stacking energy: -375.642 Base-Backbone interact. energy: -0.823 local terms energy: -391.670760 where: bonds (distance) C4'-P energy: -68.001 bonds (distance) P-C4' energy: -69.451 flat angles C4'-P-C4' energy: -82.225 flat angles P-C4'-P energy: -53.472 tors. eta vs tors. theta energy: -118.521 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1139.316235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.316235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.238810 (E_RNA) where: Base-Base interactions energy: -814.391 where: short stacking energy: -354.592 Base-Backbone interact. energy: 3.259 local terms energy: -329.106808 where: bonds (distance) C4'-P energy: -62.118 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -73.983 flat angles P-C4'-P energy: -45.987 tors. eta vs tors. theta energy: -103.628 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1093.713819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.713819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.853790 (E_RNA) where: Base-Base interactions energy: -757.992 where: short stacking energy: -324.761 Base-Backbone interact. energy: 0.937 local terms energy: -337.798354 where: bonds (distance) C4'-P energy: -66.418 bonds (distance) P-C4' energy: -66.871 flat angles C4'-P-C4' energy: -62.625 flat angles P-C4'-P energy: -58.718 tors. eta vs tors. theta energy: -83.166 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1627.341015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.341015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.820518 (E_RNA) where: Base-Base interactions energy: -1159.941 where: short stacking energy: -514.063 Base-Backbone interact. energy: -2.060 local terms energy: -465.819467 where: bonds (distance) C4'-P energy: -78.135 bonds (distance) P-C4' energy: -73.966 flat angles C4'-P-C4' energy: -91.986 flat angles P-C4'-P energy: -69.098 tors. eta vs tors. theta energy: -152.634 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1570.776458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.776458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.625441 (E_RNA) where: Base-Base interactions energy: -1118.301 where: short stacking energy: -493.168 Base-Backbone interact. energy: -0.070 local terms energy: -454.254370 where: bonds (distance) C4'-P energy: -78.654 bonds (distance) P-C4' energy: -69.039 flat angles C4'-P-C4' energy: -100.781 flat angles P-C4'-P energy: -58.607 tors. eta vs tors. theta energy: -147.174 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1553.508985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.508985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.426059 (E_RNA) where: Base-Base interactions energy: -1079.876 where: short stacking energy: -475.334 Base-Backbone interact. energy: -0.953 local terms energy: -473.596625 where: bonds (distance) C4'-P energy: -87.166 bonds (distance) P-C4' energy: -85.892 flat angles C4'-P-C4' energy: -95.765 flat angles P-C4'-P energy: -59.061 tors. eta vs tors. theta energy: -145.712 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1474.798167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.798167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.914202 (E_RNA) where: Base-Base interactions energy: -1038.080 where: short stacking energy: -464.400 Base-Backbone interact. energy: -0.300 local terms energy: -437.534014 where: bonds (distance) C4'-P energy: -72.065 bonds (distance) P-C4' energy: -80.560 flat angles C4'-P-C4' energy: -92.734 flat angles P-C4'-P energy: -58.129 tors. eta vs tors. theta energy: -134.046 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1451.990915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.990915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.201445 (E_RNA) where: Base-Base interactions energy: -1012.960 where: short stacking energy: -454.893 Base-Backbone interact. energy: -0.480 local terms energy: -440.761823 where: bonds (distance) C4'-P energy: -68.223 bonds (distance) P-C4' energy: -73.465 flat angles C4'-P-C4' energy: -94.637 flat angles P-C4'-P energy: -64.599 tors. eta vs tors. theta energy: -139.837 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1372.013434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.013434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.405199 (E_RNA) where: Base-Base interactions energy: -956.065 where: short stacking energy: -420.567 Base-Backbone interact. energy: -0.272 local terms energy: -416.068397 where: bonds (distance) C4'-P energy: -67.226 bonds (distance) P-C4' energy: -74.111 flat angles C4'-P-C4' energy: -89.279 flat angles P-C4'-P energy: -59.659 tors. eta vs tors. theta energy: -125.794 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1369.397566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.397566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.465024 (E_RNA) where: Base-Base interactions energy: -977.189 where: short stacking energy: -409.903 Base-Backbone interact. energy: -1.849 local terms energy: -392.427607 where: bonds (distance) C4'-P energy: -60.918 bonds (distance) P-C4' energy: -60.863 flat angles C4'-P-C4' energy: -82.542 flat angles P-C4'-P energy: -58.298 tors. eta vs tors. theta energy: -129.806 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1294.222279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.222279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.995685 (E_RNA) where: Base-Base interactions energy: -946.719 where: short stacking energy: -401.176 Base-Backbone interact. energy: -1.410 local terms energy: -346.867020 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -83.426 flat angles P-C4'-P energy: -58.470 tors. eta vs tors. theta energy: -103.640 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1121.312822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.312822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.863988 (E_RNA) where: Base-Base interactions energy: -779.981 where: short stacking energy: -339.820 Base-Backbone interact. energy: -0.789 local terms energy: -341.094393 where: bonds (distance) C4'-P energy: -57.578 bonds (distance) P-C4' energy: -59.878 flat angles C4'-P-C4' energy: -80.356 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -96.339 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1091.492928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.492928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.759860 (E_RNA) where: Base-Base interactions energy: -779.053 where: short stacking energy: -329.868 Base-Backbone interact. energy: -0.419 local terms energy: -313.288033 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -64.760 flat angles C4'-P-C4' energy: -64.974 flat angles P-C4'-P energy: -46.720 tors. eta vs tors. theta energy: -85.481 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1607.845065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.845065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.723232 (E_RNA) where: Base-Base interactions energy: -1137.662 where: short stacking energy: -492.198 Base-Backbone interact. energy: -0.541 local terms energy: -471.520377 where: bonds (distance) C4'-P energy: -81.368 bonds (distance) P-C4' energy: -80.736 flat angles C4'-P-C4' energy: -93.242 flat angles P-C4'-P energy: -67.134 tors. eta vs tors. theta energy: -149.041 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1607.804388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.804388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.322001 (E_RNA) where: Base-Base interactions energy: -1148.464 where: short stacking energy: -497.139 Base-Backbone interact. energy: 0.020 local terms energy: -460.878273 where: bonds (distance) C4'-P energy: -81.231 bonds (distance) P-C4' energy: -79.474 flat angles C4'-P-C4' energy: -91.964 flat angles P-C4'-P energy: -60.428 tors. eta vs tors. theta energy: -147.782 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1558.151082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.151082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.729656 (E_RNA) where: Base-Base interactions energy: -1107.123 where: short stacking energy: -487.663 Base-Backbone interact. energy: -0.301 local terms energy: -451.305883 where: bonds (distance) C4'-P energy: -77.332 bonds (distance) P-C4' energy: -74.296 flat angles C4'-P-C4' energy: -88.378 flat angles P-C4'-P energy: -64.560 tors. eta vs tors. theta energy: -146.739 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1469.593922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.593922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.838756 (E_RNA) where: Base-Base interactions energy: -1045.339 where: short stacking energy: -453.468 Base-Backbone interact. energy: -0.332 local terms energy: -425.168149 where: bonds (distance) C4'-P energy: -79.384 bonds (distance) P-C4' energy: -70.786 flat angles C4'-P-C4' energy: -88.966 flat angles P-C4'-P energy: -52.236 tors. eta vs tors. theta energy: -133.796 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1435.279708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.279708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.335145 (E_RNA) where: Base-Base interactions energy: -1019.196 where: short stacking energy: -443.387 Base-Backbone interact. energy: 1.872 local terms energy: -419.010866 where: bonds (distance) C4'-P energy: -68.816 bonds (distance) P-C4' energy: -64.557 flat angles C4'-P-C4' energy: -90.774 flat angles P-C4'-P energy: -61.089 tors. eta vs tors. theta energy: -133.775 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1382.572893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.572893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.942882 (E_RNA) where: Base-Base interactions energy: -978.152 where: short stacking energy: -417.309 Base-Backbone interact. energy: 0.406 local terms energy: -407.196979 where: bonds (distance) C4'-P energy: -66.143 bonds (distance) P-C4' energy: -76.136 flat angles C4'-P-C4' energy: -79.796 flat angles P-C4'-P energy: -58.535 tors. eta vs tors. theta energy: -126.586 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1322.819684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.819684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.890467 (E_RNA) where: Base-Base interactions energy: -946.081 where: short stacking energy: -390.507 Base-Backbone interact. energy: -1.061 local terms energy: -376.748465 where: bonds (distance) C4'-P energy: -61.049 bonds (distance) P-C4' energy: -65.917 flat angles C4'-P-C4' energy: -84.802 flat angles P-C4'-P energy: -56.702 tors. eta vs tors. theta energy: -108.278 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1339.373513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.373513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.144098 (E_RNA) where: Base-Base interactions energy: -950.219 where: short stacking energy: -401.291 Base-Backbone interact. energy: 0.678 local terms energy: -390.603086 where: bonds (distance) C4'-P energy: -70.723 bonds (distance) P-C4' energy: -66.863 flat angles C4'-P-C4' energy: -83.541 flat angles P-C4'-P energy: -51.116 tors. eta vs tors. theta energy: -118.360 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1158.009173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.009173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.145860 (E_RNA) where: Base-Base interactions energy: -824.384 where: short stacking energy: -365.680 Base-Backbone interact. energy: 0.121 local terms energy: -334.883785 where: bonds (distance) C4'-P energy: -59.835 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -76.305 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -99.069 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1086.700901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.700901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.435902 (E_RNA) where: Base-Base interactions energy: -772.631 where: short stacking energy: -326.475 Base-Backbone interact. energy: -0.497 local terms energy: -314.307960 where: bonds (distance) C4'-P energy: -62.029 bonds (distance) P-C4' energy: -60.363 flat angles C4'-P-C4' energy: -70.337 flat angles P-C4'-P energy: -48.694 tors. eta vs tors. theta energy: -72.885 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1612.652548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.652548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.197288 (E_RNA) where: Base-Base interactions energy: -1140.788 where: short stacking energy: -499.598 Base-Backbone interact. energy: 0.795 local terms energy: -473.203664 where: bonds (distance) C4'-P energy: -82.843 bonds (distance) P-C4' energy: -77.777 flat angles C4'-P-C4' energy: -96.122 flat angles P-C4'-P energy: -69.637 tors. eta vs tors. theta energy: -146.824 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1580.390569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.390569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.226790 (E_RNA) where: Base-Base interactions energy: -1099.879 where: short stacking energy: -499.631 Base-Backbone interact. energy: -1.619 local terms energy: -479.728903 where: bonds (distance) C4'-P energy: -83.434 bonds (distance) P-C4' energy: -90.814 flat angles C4'-P-C4' energy: -96.419 flat angles P-C4'-P energy: -69.583 tors. eta vs tors. theta energy: -139.479 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1548.411974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.411974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.427042 (E_RNA) where: Base-Base interactions energy: -1084.217 where: short stacking energy: -474.594 Base-Backbone interact. energy: -0.106 local terms energy: -465.104226 where: bonds (distance) C4'-P energy: -82.708 bonds (distance) P-C4' energy: -82.288 flat angles C4'-P-C4' energy: -93.923 flat angles P-C4'-P energy: -57.887 tors. eta vs tors. theta energy: -148.298 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1457.240934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.240934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.997919 (E_RNA) where: Base-Base interactions energy: -1032.503 where: short stacking energy: -448.265 Base-Backbone interact. energy: -1.246 local terms energy: -424.249494 where: bonds (distance) C4'-P energy: -74.168 bonds (distance) P-C4' energy: -75.034 flat angles C4'-P-C4' energy: -85.395 flat angles P-C4'-P energy: -54.429 tors. eta vs tors. theta energy: -135.224 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1476.248627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.248627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.454618 (E_RNA) where: Base-Base interactions energy: -1046.447 where: short stacking energy: -452.119 Base-Backbone interact. energy: -0.662 local terms energy: -430.345703 where: bonds (distance) C4'-P energy: -74.400 bonds (distance) P-C4' energy: -82.746 flat angles C4'-P-C4' energy: -91.902 flat angles P-C4'-P energy: -48.712 tors. eta vs tors. theta energy: -132.585 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1435.660359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.660359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.511887 (E_RNA) where: Base-Base interactions energy: -1043.668 where: short stacking energy: -461.199 Base-Backbone interact. energy: -0.489 local terms energy: -393.355476 where: bonds (distance) C4'-P energy: -57.604 bonds (distance) P-C4' energy: -64.207 flat angles C4'-P-C4' energy: -80.413 flat angles P-C4'-P energy: -52.500 tors. eta vs tors. theta energy: -138.632 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1328.005608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.005608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.446813 (E_RNA) where: Base-Base interactions energy: -948.818 where: short stacking energy: -386.511 Base-Backbone interact. energy: -1.268 local terms energy: -379.360905 where: bonds (distance) C4'-P energy: -67.181 bonds (distance) P-C4' energy: -69.613 flat angles C4'-P-C4' energy: -75.324 flat angles P-C4'-P energy: -54.892 tors. eta vs tors. theta energy: -112.350 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1307.173257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.173257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.478496 (E_RNA) where: Base-Base interactions energy: -939.414 where: short stacking energy: -394.320 Base-Backbone interact. energy: 0.371 local terms energy: -368.435538 where: bonds (distance) C4'-P energy: -72.635 bonds (distance) P-C4' energy: -67.090 flat angles C4'-P-C4' energy: -76.877 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -108.778 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1129.949172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.949172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.920579 (E_RNA) where: Base-Base interactions energy: -785.543 where: short stacking energy: -330.663 Base-Backbone interact. energy: -2.614 local terms energy: -342.763925 where: bonds (distance) C4'-P energy: -61.000 bonds (distance) P-C4' energy: -65.587 flat angles C4'-P-C4' energy: -79.426 flat angles P-C4'-P energy: -49.536 tors. eta vs tors. theta energy: -87.214 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1096.742273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.742273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.055999 (E_RNA) where: Base-Base interactions energy: -771.454 where: short stacking energy: -305.466 Base-Backbone interact. energy: -1.466 local terms energy: -325.135197 where: bonds (distance) C4'-P energy: -68.709 bonds (distance) P-C4' energy: -73.521 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -42.088 tors. eta vs tors. theta energy: -80.861 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1602.243251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.243251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.818613 (E_RNA) where: Base-Base interactions energy: -1138.106 where: short stacking energy: -493.202 Base-Backbone interact. energy: -0.454 local terms energy: -464.257795 where: bonds (distance) C4'-P energy: -77.317 bonds (distance) P-C4' energy: -72.862 flat angles C4'-P-C4' energy: -92.113 flat angles P-C4'-P energy: -71.117 tors. eta vs tors. theta energy: -150.850 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1576.477092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.477092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.990349 (E_RNA) where: Base-Base interactions energy: -1113.212 where: short stacking energy: -484.445 Base-Backbone interact. energy: -0.497 local terms energy: -463.281507 where: bonds (distance) C4'-P energy: -82.353 bonds (distance) P-C4' energy: -80.319 flat angles C4'-P-C4' energy: -90.263 flat angles P-C4'-P energy: -62.481 tors. eta vs tors. theta energy: -147.865 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1528.986012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.986012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.129246 (E_RNA) where: Base-Base interactions energy: -1087.319 where: short stacking energy: -473.479 Base-Backbone interact. energy: -0.375 local terms energy: -442.435092 where: bonds (distance) C4'-P energy: -78.611 bonds (distance) P-C4' energy: -74.249 flat angles C4'-P-C4' energy: -90.988 flat angles P-C4'-P energy: -59.067 tors. eta vs tors. theta energy: -139.520 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1493.588441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.588441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.960597 (E_RNA) where: Base-Base interactions energy: -1054.315 where: short stacking energy: -455.227 Base-Backbone interact. energy: -1.199 local terms energy: -439.446292 where: bonds (distance) C4'-P energy: -69.232 bonds (distance) P-C4' energy: -77.927 flat angles C4'-P-C4' energy: -86.946 flat angles P-C4'-P energy: -61.809 tors. eta vs tors. theta energy: -143.533 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1462.786003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.786003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.553634 (E_RNA) where: Base-Base interactions energy: -1052.255 where: short stacking energy: -448.364 Base-Backbone interact. energy: 0.798 local terms energy: -412.096384 where: bonds (distance) C4'-P energy: -67.118 bonds (distance) P-C4' energy: -73.011 flat angles C4'-P-C4' energy: -89.769 flat angles P-C4'-P energy: -51.250 tors. eta vs tors. theta energy: -130.948 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1430.200583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.200583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.711653 (E_RNA) where: Base-Base interactions energy: -1001.851 where: short stacking energy: -444.273 Base-Backbone interact. energy: -0.491 local terms energy: -429.369024 where: bonds (distance) C4'-P energy: -83.310 bonds (distance) P-C4' energy: -71.265 flat angles C4'-P-C4' energy: -80.730 flat angles P-C4'-P energy: -55.021 tors. eta vs tors. theta energy: -139.043 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1331.998601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.998601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.187591 (E_RNA) where: Base-Base interactions energy: -948.407 where: short stacking energy: -389.703 Base-Backbone interact. energy: -1.366 local terms energy: -383.414429 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -71.118 flat angles C4'-P-C4' energy: -84.819 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: -121.179 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1356.184411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.184411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.880514 (E_RNA) where: Base-Base interactions energy: -969.464 where: short stacking energy: -402.357 Base-Backbone interact. energy: -2.247 local terms energy: -386.168969 where: bonds (distance) C4'-P energy: -70.565 bonds (distance) P-C4' energy: -59.284 flat angles C4'-P-C4' energy: -86.707 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -121.549 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1133.463215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.463215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.554040 (E_RNA) where: Base-Base interactions energy: -779.512 where: short stacking energy: -338.415 Base-Backbone interact. energy: -2.097 local terms energy: -352.944807 where: bonds (distance) C4'-P energy: -76.887 bonds (distance) P-C4' energy: -65.092 flat angles C4'-P-C4' energy: -79.978 flat angles P-C4'-P energy: -42.754 tors. eta vs tors. theta energy: -88.234 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1081.578746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.578746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.236801 (E_RNA) where: Base-Base interactions energy: -748.334 where: short stacking energy: -302.114 Base-Backbone interact. energy: -0.176 local terms energy: -333.726978 where: bonds (distance) C4'-P energy: -65.637 bonds (distance) P-C4' energy: -68.672 flat angles C4'-P-C4' energy: -72.084 flat angles P-C4'-P energy: -49.825 tors. eta vs tors. theta energy: -77.509 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1605.637559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.637559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.244781 (E_RNA) where: Base-Base interactions energy: -1132.695 where: short stacking energy: -491.756 Base-Backbone interact. energy: 3.354 local terms energy: -476.903353 where: bonds (distance) C4'-P energy: -87.005 bonds (distance) P-C4' energy: -78.620 flat angles C4'-P-C4' energy: -91.383 flat angles P-C4'-P energy: -71.544 tors. eta vs tors. theta energy: -148.352 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1580.935596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.935596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.348235 (E_RNA) where: Base-Base interactions energy: -1114.874 where: short stacking energy: -497.347 Base-Backbone interact. energy: -0.761 local terms energy: -465.712765 where: bonds (distance) C4'-P energy: -88.043 bonds (distance) P-C4' energy: -72.928 flat angles C4'-P-C4' energy: -93.653 flat angles P-C4'-P energy: -63.953 tors. eta vs tors. theta energy: -147.136 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1540.400844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.400844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.013646 (E_RNA) where: Base-Base interactions energy: -1096.850 where: short stacking energy: -479.930 Base-Backbone interact. energy: -1.698 local terms energy: -443.465627 where: bonds (distance) C4'-P energy: -80.245 bonds (distance) P-C4' energy: -68.223 flat angles C4'-P-C4' energy: -94.287 flat angles P-C4'-P energy: -59.587 tors. eta vs tors. theta energy: -141.124 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1503.045554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.045554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.954680 (E_RNA) where: Base-Base interactions energy: -1058.772 where: short stacking energy: -473.232 Base-Backbone interact. energy: -1.115 local terms energy: -445.067032 where: bonds (distance) C4'-P energy: -72.421 bonds (distance) P-C4' energy: -81.975 flat angles C4'-P-C4' energy: -89.908 flat angles P-C4'-P energy: -59.097 tors. eta vs tors. theta energy: -141.665 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1441.167379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.167379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.745556 (E_RNA) where: Base-Base interactions energy: -1031.380 where: short stacking energy: -446.096 Base-Backbone interact. energy: -0.189 local terms energy: -411.176853 where: bonds (distance) C4'-P energy: -72.724 bonds (distance) P-C4' energy: -75.853 flat angles C4'-P-C4' energy: -80.440 flat angles P-C4'-P energy: -51.125 tors. eta vs tors. theta energy: -131.036 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1443.792130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.792130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.813804 (E_RNA) where: Base-Base interactions energy: -1027.442 where: short stacking energy: -431.380 Base-Backbone interact. energy: 0.945 local terms energy: -418.316706 where: bonds (distance) C4'-P energy: -67.581 bonds (distance) P-C4' energy: -72.329 flat angles C4'-P-C4' energy: -83.861 flat angles P-C4'-P energy: -57.501 tors. eta vs tors. theta energy: -137.045 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1389.404781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.404781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.646041 (E_RNA) where: Base-Base interactions energy: -977.091 where: short stacking energy: -409.620 Base-Backbone interact. energy: -1.341 local terms energy: -413.213950 where: bonds (distance) C4'-P energy: -70.620 bonds (distance) P-C4' energy: -76.292 flat angles C4'-P-C4' energy: -84.573 flat angles P-C4'-P energy: -54.515 tors. eta vs tors. theta energy: -127.215 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1342.798749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.798749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.275711 (E_RNA) where: Base-Base interactions energy: -968.505 where: short stacking energy: -399.618 Base-Backbone interact. energy: 1.989 local terms energy: -376.759634 where: bonds (distance) C4'-P energy: -70.803 bonds (distance) P-C4' energy: -69.661 flat angles C4'-P-C4' energy: -75.176 flat angles P-C4'-P energy: -42.927 tors. eta vs tors. theta energy: -118.193 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1128.505564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.505564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.828864 (E_RNA) where: Base-Base interactions energy: -774.411 where: short stacking energy: -326.632 Base-Backbone interact. energy: -1.064 local terms energy: -354.353022 where: bonds (distance) C4'-P energy: -68.543 bonds (distance) P-C4' energy: -67.020 flat angles C4'-P-C4' energy: -80.428 flat angles P-C4'-P energy: -48.388 tors. eta vs tors. theta energy: -89.973 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1078.309013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.309013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.477194 (E_RNA) where: Base-Base interactions energy: -765.978 where: short stacking energy: -336.686 Base-Backbone interact. energy: -1.809 local terms energy: -311.690520 where: bonds (distance) C4'-P energy: -63.118 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -78.220 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -78.792 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1627.872046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.872046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.234198 (E_RNA) where: Base-Base interactions energy: -1146.530 where: short stacking energy: -497.212 Base-Backbone interact. energy: 1.209 local terms energy: -482.912802 where: bonds (distance) C4'-P energy: -84.500 bonds (distance) P-C4' energy: -87.998 flat angles C4'-P-C4' energy: -91.941 flat angles P-C4'-P energy: -71.394 tors. eta vs tors. theta energy: -147.080 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1572.318216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.318216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.591815 (E_RNA) where: Base-Base interactions energy: -1118.519 where: short stacking energy: -494.185 Base-Backbone interact. energy: -0.624 local terms energy: -453.449497 where: bonds (distance) C4'-P energy: -81.891 bonds (distance) P-C4' energy: -72.645 flat angles C4'-P-C4' energy: -89.984 flat angles P-C4'-P energy: -60.862 tors. eta vs tors. theta energy: -148.069 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1541.672187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.672187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.089114 (E_RNA) where: Base-Base interactions energy: -1072.163 where: short stacking energy: -474.445 Base-Backbone interact. energy: -1.299 local terms energy: -468.626627 where: bonds (distance) C4'-P energy: -75.077 bonds (distance) P-C4' energy: -79.112 flat angles C4'-P-C4' energy: -95.513 flat angles P-C4'-P energy: -68.405 tors. eta vs tors. theta energy: -150.520 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1532.749278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.749278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.429441 (E_RNA) where: Base-Base interactions energy: -1093.215 where: short stacking energy: -477.507 Base-Backbone interact. energy: 1.933 local terms energy: -442.146892 where: bonds (distance) C4'-P energy: -75.701 bonds (distance) P-C4' energy: -77.492 flat angles C4'-P-C4' energy: -83.612 flat angles P-C4'-P energy: -63.002 tors. eta vs tors. theta energy: -142.339 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1415.011692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.011692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.942496 (E_RNA) where: Base-Base interactions energy: -1003.918 where: short stacking energy: -424.915 Base-Backbone interact. energy: -0.654 local terms energy: -413.370612 where: bonds (distance) C4'-P energy: -67.204 bonds (distance) P-C4' energy: -78.817 flat angles C4'-P-C4' energy: -88.662 flat angles P-C4'-P energy: -54.153 tors. eta vs tors. theta energy: -124.535 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1373.081344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.081344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.861496 (E_RNA) where: Base-Base interactions energy: -967.245 where: short stacking energy: -417.834 Base-Backbone interact. energy: -2.382 local terms energy: -405.235055 where: bonds (distance) C4'-P energy: -66.785 bonds (distance) P-C4' energy: -70.064 flat angles C4'-P-C4' energy: -82.323 flat angles P-C4'-P energy: -56.624 tors. eta vs tors. theta energy: -129.439 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1366.495303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.495303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.502529 (E_RNA) where: Base-Base interactions energy: -969.030 where: short stacking energy: -405.270 Base-Backbone interact. energy: -1.154 local terms energy: -399.318064 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -70.781 flat angles C4'-P-C4' energy: -94.715 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -123.022 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1352.971128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.971128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.754020 (E_RNA) where: Base-Base interactions energy: -979.694 where: short stacking energy: -416.504 Base-Backbone interact. energy: 3.215 local terms energy: -377.274925 where: bonds (distance) C4'-P energy: -62.798 bonds (distance) P-C4' energy: -66.729 flat angles C4'-P-C4' energy: -71.209 flat angles P-C4'-P energy: -47.976 tors. eta vs tors. theta energy: -128.563 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1127.632935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.632935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.373526 (E_RNA) where: Base-Base interactions energy: -783.239 where: short stacking energy: -336.969 Base-Backbone interact. energy: 1.921 local terms energy: -347.056268 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -62.518 flat angles C4'-P-C4' energy: -81.470 flat angles P-C4'-P energy: -53.910 tors. eta vs tors. theta energy: -86.018 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1079.470703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.470703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.380448 (E_RNA) where: Base-Base interactions energy: -777.855 where: short stacking energy: -312.587 Base-Backbone interact. energy: -1.152 local terms energy: -301.373296 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -63.933 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -52.521 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1605.611560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.611560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.269896 (E_RNA) where: Base-Base interactions energy: -1138.214 where: short stacking energy: -486.545 Base-Backbone interact. energy: -1.236 local terms energy: -466.820277 where: bonds (distance) C4'-P energy: -73.714 bonds (distance) P-C4' energy: -85.220 flat angles C4'-P-C4' energy: -100.574 flat angles P-C4'-P energy: -63.555 tors. eta vs tors. theta energy: -143.757 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1591.444436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.444436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.306896 (E_RNA) where: Base-Base interactions energy: -1126.220 where: short stacking energy: -492.436 Base-Backbone interact. energy: -3.354 local terms energy: -462.732616 where: bonds (distance) C4'-P energy: -69.531 bonds (distance) P-C4' energy: -78.918 flat angles C4'-P-C4' energy: -97.941 flat angles P-C4'-P energy: -69.903 tors. eta vs tors. theta energy: -146.441 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1554.781495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.781495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.441970 (E_RNA) where: Base-Base interactions energy: -1094.248 where: short stacking energy: -478.763 Base-Backbone interact. energy: -2.008 local terms energy: -460.186426 where: bonds (distance) C4'-P energy: -73.921 bonds (distance) P-C4' energy: -81.951 flat angles C4'-P-C4' energy: -96.908 flat angles P-C4'-P energy: -61.562 tors. eta vs tors. theta energy: -145.844 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1517.434091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.434091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.735370 (E_RNA) where: Base-Base interactions energy: -1063.106 where: short stacking energy: -455.485 Base-Backbone interact. energy: -0.386 local terms energy: -455.243137 where: bonds (distance) C4'-P energy: -82.038 bonds (distance) P-C4' energy: -78.936 flat angles C4'-P-C4' energy: -101.715 flat angles P-C4'-P energy: -53.782 tors. eta vs tors. theta energy: -138.772 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1444.670385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.670385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.740820 (E_RNA) where: Base-Base interactions energy: -1024.440 where: short stacking energy: -422.088 Base-Backbone interact. energy: -1.379 local terms energy: -419.922100 where: bonds (distance) C4'-P energy: -75.366 bonds (distance) P-C4' energy: -75.531 flat angles C4'-P-C4' energy: -86.439 flat angles P-C4'-P energy: -63.809 tors. eta vs tors. theta energy: -118.777 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1417.594473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.594473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.505138 (E_RNA) where: Base-Base interactions energy: -990.271 where: short stacking energy: -423.441 Base-Backbone interact. energy: -1.836 local terms energy: -426.397876 where: bonds (distance) C4'-P energy: -70.159 bonds (distance) P-C4' energy: -76.202 flat angles C4'-P-C4' energy: -89.891 flat angles P-C4'-P energy: -58.047 tors. eta vs tors. theta energy: -132.098 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1347.054631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.054631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.044733 (E_RNA) where: Base-Base interactions energy: -963.408 where: short stacking energy: -416.337 Base-Backbone interact. energy: 0.169 local terms energy: -385.805959 where: bonds (distance) C4'-P energy: -65.449 bonds (distance) P-C4' energy: -64.048 flat angles C4'-P-C4' energy: -86.932 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -123.075 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1356.410892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.410892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.902730 (E_RNA) where: Base-Base interactions energy: -981.152 where: short stacking energy: -401.354 Base-Backbone interact. energy: -1.821 local terms energy: -373.929913 where: bonds (distance) C4'-P energy: -66.609 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -72.865 flat angles P-C4'-P energy: -52.852 tors. eta vs tors. theta energy: -121.976 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1152.486896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.486896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.849216 (E_RNA) where: Base-Base interactions energy: -800.769 where: short stacking energy: -353.119 Base-Backbone interact. energy: -1.852 local terms energy: -351.228015 where: bonds (distance) C4'-P energy: -73.759 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -75.129 flat angles P-C4'-P energy: -56.811 tors. eta vs tors. theta energy: -91.056 Dist. restrs. and SS energy: 1.362 (S_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: 373 Temperature: 1.350000 Total energy: -1093.171144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.171144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.794614 (E_RNA) where: Base-Base interactions energy: -783.906 where: short stacking energy: -333.004 Base-Backbone interact. energy: -0.080 local terms energy: -309.808680 where: bonds (distance) C4'-P energy: -65.118 bonds (distance) P-C4' energy: -66.850 flat angles C4'-P-C4' energy: -64.813 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -72.176 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1620.631236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.631236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.792630 (E_RNA) where: Base-Base interactions energy: -1160.961 where: short stacking energy: -503.571 Base-Backbone interact. energy: -0.231 local terms energy: -460.600950 where: bonds (distance) C4'-P energy: -78.501 bonds (distance) P-C4' energy: -76.368 flat angles C4'-P-C4' energy: -92.978 flat angles P-C4'-P energy: -60.792 tors. eta vs tors. theta energy: -151.961 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1580.090998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.090998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.626249 (E_RNA) where: Base-Base interactions energy: -1123.734 where: short stacking energy: -487.839 Base-Backbone interact. energy: -1.471 local terms energy: -455.421735 where: bonds (distance) C4'-P energy: -80.289 bonds (distance) P-C4' energy: -80.324 flat angles C4'-P-C4' energy: -85.793 flat angles P-C4'-P energy: -63.668 tors. eta vs tors. theta energy: -145.347 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1521.081996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.081996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.476827 (E_RNA) where: Base-Base interactions energy: -1097.086 where: short stacking energy: -483.790 Base-Backbone interact. energy: 1.276 local terms energy: -426.667169 where: bonds (distance) C4'-P energy: -73.408 bonds (distance) P-C4' energy: -67.204 flat angles C4'-P-C4' energy: -90.322 flat angles P-C4'-P energy: -54.285 tors. eta vs tors. theta energy: -141.449 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1507.374727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.374727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.119344 (E_RNA) where: Base-Base interactions energy: -1080.115 where: short stacking energy: -471.886 Base-Backbone interact. energy: 0.501 local terms energy: -430.505571 where: bonds (distance) C4'-P energy: -66.911 bonds (distance) P-C4' energy: -78.418 flat angles C4'-P-C4' energy: -88.298 flat angles P-C4'-P energy: -63.447 tors. eta vs tors. theta energy: -133.431 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1446.008602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.008602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.910708 (E_RNA) where: Base-Base interactions energy: -1026.319 where: short stacking energy: -442.178 Base-Backbone interact. energy: 0.099 local terms energy: -420.690077 where: bonds (distance) C4'-P energy: -66.038 bonds (distance) P-C4' energy: -73.308 flat angles C4'-P-C4' energy: -84.775 flat angles P-C4'-P energy: -65.343 tors. eta vs tors. theta energy: -131.225 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1401.955900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.955900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.397549 (E_RNA) where: Base-Base interactions energy: -991.280 where: short stacking energy: -433.132 Base-Backbone interact. energy: -1.285 local terms energy: -410.831986 where: bonds (distance) C4'-P energy: -70.489 bonds (distance) P-C4' energy: -75.550 flat angles C4'-P-C4' energy: -86.455 flat angles P-C4'-P energy: -56.328 tors. eta vs tors. theta energy: -122.011 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1365.100463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.100463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.805832 (E_RNA) where: Base-Base interactions energy: -957.321 where: short stacking energy: -414.986 Base-Backbone interact. energy: -0.689 local terms energy: -409.796416 where: bonds (distance) C4'-P energy: -76.107 bonds (distance) P-C4' energy: -71.567 flat angles C4'-P-C4' energy: -82.837 flat angles P-C4'-P energy: -54.385 tors. eta vs tors. theta energy: -124.900 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1346.066897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.066897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.000698 (E_RNA) where: Base-Base interactions energy: -947.264 where: short stacking energy: -399.320 Base-Backbone interact. energy: -1.063 local terms energy: -399.673598 where: bonds (distance) C4'-P energy: -69.869 bonds (distance) P-C4' energy: -72.806 flat angles C4'-P-C4' energy: -76.052 flat angles P-C4'-P energy: -61.088 tors. eta vs tors. theta energy: -119.859 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1158.534113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.534113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.377534 (E_RNA) where: Base-Base interactions energy: -820.959 where: short stacking energy: -349.511 Base-Backbone interact. energy: 0.466 local terms energy: -338.884624 where: bonds (distance) C4'-P energy: -62.650 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -76.448 flat angles P-C4'-P energy: -50.890 tors. eta vs tors. theta energy: -91.375 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1096.159635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.159635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.721773 (E_RNA) where: Base-Base interactions energy: -768.982 where: short stacking energy: -319.945 Base-Backbone interact. energy: 5.979 local terms energy: -336.718698 where: bonds (distance) C4'-P energy: -71.866 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -67.047 flat angles P-C4'-P energy: -63.473 tors. eta vs tors. theta energy: -79.823 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1616.595466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.595466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.292287 (E_RNA) where: Base-Base interactions energy: -1145.447 where: short stacking energy: -497.824 Base-Backbone interact. energy: -0.934 local terms energy: -470.911600 where: bonds (distance) C4'-P energy: -85.054 bonds (distance) P-C4' energy: -78.446 flat angles C4'-P-C4' energy: -94.115 flat angles P-C4'-P energy: -67.715 tors. eta vs tors. theta energy: -145.581 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1570.626827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.626827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.119139 (E_RNA) where: Base-Base interactions energy: -1112.111 where: short stacking energy: -473.708 Base-Backbone interact. energy: -1.109 local terms energy: -458.899091 where: bonds (distance) C4'-P energy: -85.151 bonds (distance) P-C4' energy: -70.894 flat angles C4'-P-C4' energy: -90.970 flat angles P-C4'-P energy: -70.005 tors. eta vs tors. theta energy: -141.880 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1537.184161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.184161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.817593 (E_RNA) where: Base-Base interactions energy: -1089.042 where: short stacking energy: -478.507 Base-Backbone interact. energy: -1.550 local terms energy: -448.225509 where: bonds (distance) C4'-P energy: -74.439 bonds (distance) P-C4' energy: -85.567 flat angles C4'-P-C4' energy: -86.597 flat angles P-C4'-P energy: -54.982 tors. eta vs tors. theta energy: -146.640 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1492.412680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.412680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.011669 (E_RNA) where: Base-Base interactions energy: -1052.513 where: short stacking energy: -452.912 Base-Backbone interact. energy: 1.085 local terms energy: -442.584402 where: bonds (distance) C4'-P energy: -74.933 bonds (distance) P-C4' energy: -68.946 flat angles C4'-P-C4' energy: -89.778 flat angles P-C4'-P energy: -68.200 tors. eta vs tors. theta energy: -140.728 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1433.941337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.941337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.943571 (E_RNA) where: Base-Base interactions energy: -1014.949 where: short stacking energy: -452.903 Base-Backbone interact. energy: 0.435 local terms energy: -420.429356 where: bonds (distance) C4'-P energy: -63.285 bonds (distance) P-C4' energy: -75.464 flat angles C4'-P-C4' energy: -92.182 flat angles P-C4'-P energy: -56.054 tors. eta vs tors. theta energy: -133.444 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1410.428427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.428427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.358961 (E_RNA) where: Base-Base interactions energy: -1011.725 where: short stacking energy: -431.714 Base-Backbone interact. energy: -0.962 local terms energy: -399.671519 where: bonds (distance) C4'-P energy: -59.814 bonds (distance) P-C4' energy: -71.662 flat angles C4'-P-C4' energy: -91.879 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -127.325 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1391.488210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.488210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.607824 (E_RNA) where: Base-Base interactions energy: -997.788 where: short stacking energy: -443.102 Base-Backbone interact. energy: -0.913 local terms energy: -393.907221 where: bonds (distance) C4'-P energy: -68.265 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -81.014 flat angles P-C4'-P energy: -57.003 tors. eta vs tors. theta energy: -129.688 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1322.596891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.596891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.486997 (E_RNA) where: Base-Base interactions energy: -948.337 where: short stacking energy: -407.260 Base-Backbone interact. energy: 0.188 local terms energy: -376.338076 where: bonds (distance) C4'-P energy: -66.559 bonds (distance) P-C4' energy: -59.574 flat angles C4'-P-C4' energy: -80.384 flat angles P-C4'-P energy: -51.844 tors. eta vs tors. theta energy: -117.977 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1142.585123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.585123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.157189 (E_RNA) where: Base-Base interactions energy: -809.635 where: short stacking energy: -331.764 Base-Backbone interact. energy: -1.548 local terms energy: -331.974222 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -76.078 flat angles C4'-P-C4' energy: -76.561 flat angles P-C4'-P energy: -48.339 tors. eta vs tors. theta energy: -84.372 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1076.301382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.301382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.913733 (E_RNA) where: Base-Base interactions energy: -751.024 where: short stacking energy: -323.223 Base-Backbone interact. energy: -1.787 local terms energy: -325.102151 where: bonds (distance) C4'-P energy: -67.231 bonds (distance) P-C4' energy: -61.054 flat angles C4'-P-C4' energy: -80.641 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -77.701 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1619.416413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.416413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.483026 (E_RNA) where: Base-Base interactions energy: -1161.712 where: short stacking energy: -480.266 Base-Backbone interact. energy: -0.798 local terms energy: -457.972871 where: bonds (distance) C4'-P energy: -80.489 bonds (distance) P-C4' energy: -71.109 flat angles C4'-P-C4' energy: -92.997 flat angles P-C4'-P energy: -71.089 tors. eta vs tors. theta energy: -142.288 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1587.467422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.467422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.134322 (E_RNA) where: Base-Base interactions energy: -1130.206 where: short stacking energy: -493.622 Base-Backbone interact. energy: -1.118 local terms energy: -457.810427 where: bonds (distance) C4'-P energy: -75.199 bonds (distance) P-C4' energy: -80.517 flat angles C4'-P-C4' energy: -92.395 flat angles P-C4'-P energy: -63.801 tors. eta vs tors. theta energy: -145.898 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1543.427556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.427556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.285230 (E_RNA) where: Base-Base interactions energy: -1093.273 where: short stacking energy: -490.793 Base-Backbone interact. energy: -0.921 local terms energy: -451.091930 where: bonds (distance) C4'-P energy: -80.517 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -94.610 flat angles P-C4'-P energy: -68.759 tors. eta vs tors. theta energy: -148.987 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1485.278731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.278731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.851706 (E_RNA) where: Base-Base interactions energy: -1050.133 where: short stacking energy: -459.343 Base-Backbone interact. energy: -0.618 local terms energy: -436.101307 where: bonds (distance) C4'-P energy: -71.627 bonds (distance) P-C4' energy: -84.121 flat angles C4'-P-C4' energy: -84.434 flat angles P-C4'-P energy: -59.628 tors. eta vs tors. theta energy: -136.291 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1463.519434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.519434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.387892 (E_RNA) where: Base-Base interactions energy: -1049.130 where: short stacking energy: -449.265 Base-Backbone interact. energy: -0.468 local terms energy: -414.790557 where: bonds (distance) C4'-P energy: -68.575 bonds (distance) P-C4' energy: -74.538 flat angles C4'-P-C4' energy: -88.790 flat angles P-C4'-P energy: -55.220 tors. eta vs tors. theta energy: -127.667 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1404.595347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.595347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.454253 (E_RNA) where: Base-Base interactions energy: -987.890 where: short stacking energy: -432.381 Base-Backbone interact. energy: -2.004 local terms energy: -416.560313 where: bonds (distance) C4'-P energy: -66.816 bonds (distance) P-C4' energy: -71.638 flat angles C4'-P-C4' energy: -85.938 flat angles P-C4'-P energy: -60.005 tors. eta vs tors. theta energy: -132.164 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1391.950932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.950932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.363121 (E_RNA) where: Base-Base interactions energy: -1003.275 where: short stacking energy: -433.827 Base-Backbone interact. energy: -0.600 local terms energy: -389.488040 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -60.880 flat angles C4'-P-C4' energy: -79.022 flat angles P-C4'-P energy: -55.329 tors. eta vs tors. theta energy: -133.904 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1323.174988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.174988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.458371 (E_RNA) where: Base-Base interactions energy: -944.574 where: short stacking energy: -406.845 Base-Backbone interact. energy: -1.252 local terms energy: -379.632437 where: bonds (distance) C4'-P energy: -64.595 bonds (distance) P-C4' energy: -65.541 flat angles C4'-P-C4' energy: -75.609 flat angles P-C4'-P energy: -50.115 tors. eta vs tors. theta energy: -123.773 Dist. restrs. and SS energy: 2.283 (S_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: 376 Temperature: 1.300000 Total energy: -1128.557031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.557031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.954088 (E_RNA) where: Base-Base interactions energy: -802.271 where: short stacking energy: -352.616 Base-Backbone interact. energy: 5.425 local terms energy: -332.108317 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -67.181 flat angles C4'-P-C4' energy: -73.541 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -92.455 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1036.306334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.306334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.277610 (E_RNA) where: Base-Base interactions energy: -745.603 where: short stacking energy: -298.962 Base-Backbone interact. energy: 1.048 local terms energy: -292.722523 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -66.809 flat angles P-C4'-P energy: -57.133 tors. eta vs tors. theta energy: -69.487 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1609.249103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.249103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.282031 (E_RNA) where: Base-Base interactions energy: -1131.773 where: short stacking energy: -495.763 Base-Backbone interact. energy: -0.711 local terms energy: -477.798113 where: bonds (distance) C4'-P energy: -87.790 bonds (distance) P-C4' energy: -74.328 flat angles C4'-P-C4' energy: -97.044 flat angles P-C4'-P energy: -66.831 tors. eta vs tors. theta energy: -151.804 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1580.719733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.719733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.978139 (E_RNA) where: Base-Base interactions energy: -1116.284 where: short stacking energy: -491.887 Base-Backbone interact. energy: -0.230 local terms energy: -466.463975 where: bonds (distance) C4'-P energy: -83.101 bonds (distance) P-C4' energy: -82.752 flat angles C4'-P-C4' energy: -89.466 flat angles P-C4'-P energy: -63.099 tors. eta vs tors. theta energy: -148.046 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1564.421834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.421834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.726895 (E_RNA) where: Base-Base interactions energy: -1127.931 where: short stacking energy: -483.489 Base-Backbone interact. energy: -0.832 local terms energy: -436.963796 where: bonds (distance) C4'-P energy: -79.720 bonds (distance) P-C4' energy: -66.912 flat angles C4'-P-C4' energy: -89.452 flat angles P-C4'-P energy: -65.288 tors. eta vs tors. theta energy: -135.591 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1504.683307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.683307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.103893 (E_RNA) where: Base-Base interactions energy: -1066.217 where: short stacking energy: -455.492 Base-Backbone interact. energy: -1.627 local terms energy: -439.260735 where: bonds (distance) C4'-P energy: -82.100 bonds (distance) P-C4' energy: -84.001 flat angles C4'-P-C4' energy: -87.852 flat angles P-C4'-P energy: -53.354 tors. eta vs tors. theta energy: -131.953 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1433.445448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.445448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.235267 (E_RNA) where: Base-Base interactions energy: -1011.782 where: short stacking energy: -469.562 Base-Backbone interact. energy: 0.455 local terms energy: -423.908889 where: bonds (distance) C4'-P energy: -71.405 bonds (distance) P-C4' energy: -66.764 flat angles C4'-P-C4' energy: -88.965 flat angles P-C4'-P energy: -62.074 tors. eta vs tors. theta energy: -134.700 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1380.566422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.566422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.994795 (E_RNA) where: Base-Base interactions energy: -983.125 where: short stacking energy: -428.143 Base-Backbone interact. energy: -0.797 local terms energy: -399.072735 where: bonds (distance) C4'-P energy: -68.594 bonds (distance) P-C4' energy: -70.569 flat angles C4'-P-C4' energy: -81.873 flat angles P-C4'-P energy: -53.007 tors. eta vs tors. theta energy: -125.030 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1350.908596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.908596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.801411 (E_RNA) where: Base-Base interactions energy: -981.282 where: short stacking energy: -412.099 Base-Backbone interact. energy: -1.809 local terms energy: -369.709783 where: bonds (distance) C4'-P energy: -68.656 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -79.165 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -125.285 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1300.193264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.193264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.066203 (E_RNA) where: Base-Base interactions energy: -924.254 where: short stacking energy: -397.993 Base-Backbone interact. energy: -0.291 local terms energy: -376.521349 where: bonds (distance) C4'-P energy: -60.369 bonds (distance) P-C4' energy: -64.275 flat angles C4'-P-C4' energy: -89.895 flat angles P-C4'-P energy: -45.619 tors. eta vs tors. theta energy: -116.363 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1177.804649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.804649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.307019 (E_RNA) where: Base-Base interactions energy: -823.950 where: short stacking energy: -351.618 Base-Backbone interact. energy: -4.708 local terms energy: -349.648987 where: bonds (distance) C4'-P energy: -59.587 bonds (distance) P-C4' energy: -78.580 flat angles C4'-P-C4' energy: -74.292 flat angles P-C4'-P energy: -48.646 tors. eta vs tors. theta energy: -88.543 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1067.708646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.708646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.086375 (E_RNA) where: Base-Base interactions energy: -740.069 where: short stacking energy: -321.710 Base-Backbone interact. energy: -0.246 local terms energy: -329.771902 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -65.349 flat angles C4'-P-C4' energy: -80.455 flat angles P-C4'-P energy: -54.947 tors. eta vs tors. theta energy: -78.723 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1608.945837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.945837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.423148 (E_RNA) where: Base-Base interactions energy: -1148.701 where: short stacking energy: -497.035 Base-Backbone interact. energy: -1.520 local terms energy: -459.202959 where: bonds (distance) C4'-P energy: -79.165 bonds (distance) P-C4' energy: -67.019 flat angles C4'-P-C4' energy: -96.497 flat angles P-C4'-P energy: -69.599 tors. eta vs tors. theta energy: -146.922 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1565.386038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.386038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.940652 (E_RNA) where: Base-Base interactions energy: -1127.787 where: short stacking energy: -492.999 Base-Backbone interact. energy: -1.991 local terms energy: -437.161986 where: bonds (distance) C4'-P energy: -79.109 bonds (distance) P-C4' energy: -63.447 flat angles C4'-P-C4' energy: -90.775 flat angles P-C4'-P energy: -58.078 tors. eta vs tors. theta energy: -145.753 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1560.842619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.842619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.666256 (E_RNA) where: Base-Base interactions energy: -1095.716 where: short stacking energy: -473.401 Base-Backbone interact. energy: -3.177 local terms energy: -463.773007 where: bonds (distance) C4'-P energy: -84.759 bonds (distance) P-C4' energy: -75.896 flat angles C4'-P-C4' energy: -91.659 flat angles P-C4'-P energy: -66.781 tors. eta vs tors. theta energy: -144.678 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1495.201333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.201333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.088648 (E_RNA) where: Base-Base interactions energy: -1063.938 where: short stacking energy: -458.550 Base-Backbone interact. energy: 0.694 local terms energy: -434.845140 where: bonds (distance) C4'-P energy: -68.136 bonds (distance) P-C4' energy: -71.262 flat angles C4'-P-C4' energy: -91.540 flat angles P-C4'-P energy: -57.105 tors. eta vs tors. theta energy: -146.802 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1429.976832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.976832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.392047 (E_RNA) where: Base-Base interactions energy: -1010.583 where: short stacking energy: -446.681 Base-Backbone interact. energy: 0.843 local terms energy: -421.652053 where: bonds (distance) C4'-P energy: -74.059 bonds (distance) P-C4' energy: -70.306 flat angles C4'-P-C4' energy: -92.212 flat angles P-C4'-P energy: -53.510 tors. eta vs tors. theta energy: -131.566 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1411.158823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.158823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.262275 (E_RNA) where: Base-Base interactions energy: -1002.138 where: short stacking energy: -436.906 Base-Backbone interact. energy: -0.887 local terms energy: -410.236584 where: bonds (distance) C4'-P energy: -70.644 bonds (distance) P-C4' energy: -65.221 flat angles C4'-P-C4' energy: -81.550 flat angles P-C4'-P energy: -63.512 tors. eta vs tors. theta energy: -129.309 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1323.441508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.441508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.369159 (E_RNA) where: Base-Base interactions energy: -938.873 where: short stacking energy: -416.533 Base-Backbone interact. energy: 1.845 local terms energy: -387.341056 where: bonds (distance) C4'-P energy: -71.721 bonds (distance) P-C4' energy: -72.699 flat angles C4'-P-C4' energy: -77.998 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -119.525 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1332.754794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.754794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.611055 (E_RNA) where: Base-Base interactions energy: -956.203 where: short stacking energy: -398.665 Base-Backbone interact. energy: -3.021 local terms energy: -378.387113 where: bonds (distance) C4'-P energy: -72.242 bonds (distance) P-C4' energy: -64.366 flat angles C4'-P-C4' energy: -76.447 flat angles P-C4'-P energy: -45.463 tors. eta vs tors. theta energy: -119.869 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1120.958902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.958902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.024580 (E_RNA) where: Base-Base interactions energy: -777.472 where: short stacking energy: -326.405 Base-Backbone interact. energy: -0.864 local terms energy: -343.688475 where: bonds (distance) C4'-P energy: -64.529 bonds (distance) P-C4' energy: -73.943 flat angles C4'-P-C4' energy: -71.455 flat angles P-C4'-P energy: -45.763 tors. eta vs tors. theta energy: -87.998 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1097.672477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.672477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.025435 (E_RNA) where: Base-Base interactions energy: -804.236 where: short stacking energy: -325.656 Base-Backbone interact. energy: 3.462 local terms energy: -298.251437 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -63.166 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -46.325 tors. eta vs tors. theta energy: -72.159 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1607.689746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.689746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.505131 (E_RNA) where: Base-Base interactions energy: -1152.899 where: short stacking energy: -500.161 Base-Backbone interact. energy: -1.444 local terms energy: -454.161806 where: bonds (distance) C4'-P energy: -72.074 bonds (distance) P-C4' energy: -80.837 flat angles C4'-P-C4' energy: -92.017 flat angles P-C4'-P energy: -61.783 tors. eta vs tors. theta energy: -147.451 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1571.999683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.999683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.614846 (E_RNA) where: Base-Base interactions energy: -1096.072 where: short stacking energy: -494.414 Base-Backbone interact. energy: -1.276 local terms energy: -475.267343 where: bonds (distance) C4'-P energy: -82.865 bonds (distance) P-C4' energy: -82.519 flat angles C4'-P-C4' energy: -98.965 flat angles P-C4'-P energy: -61.506 tors. eta vs tors. theta energy: -149.412 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1558.046045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.046045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.025451 (E_RNA) where: Base-Base interactions energy: -1094.713 where: short stacking energy: -476.554 Base-Backbone interact. energy: -0.627 local terms energy: -464.685573 where: bonds (distance) C4'-P energy: -66.902 bonds (distance) P-C4' energy: -83.354 flat angles C4'-P-C4' energy: -98.558 flat angles P-C4'-P energy: -68.067 tors. eta vs tors. theta energy: -147.805 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1522.839187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.839187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.659835 (E_RNA) where: Base-Base interactions energy: -1088.637 where: short stacking energy: -463.348 Base-Backbone interact. energy: -1.877 local terms energy: -434.145566 where: bonds (distance) C4'-P energy: -78.717 bonds (distance) P-C4' energy: -66.304 flat angles C4'-P-C4' energy: -88.001 flat angles P-C4'-P energy: -61.712 tors. eta vs tors. theta energy: -139.412 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1423.163651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.163651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.317393 (E_RNA) where: Base-Base interactions energy: -1006.649 where: short stacking energy: -438.464 Base-Backbone interact. energy: -0.880 local terms energy: -417.788400 where: bonds (distance) C4'-P energy: -67.071 bonds (distance) P-C4' energy: -74.518 flat angles C4'-P-C4' energy: -83.206 flat angles P-C4'-P energy: -60.549 tors. eta vs tors. theta energy: -132.445 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1363.103881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.103881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.808909 (E_RNA) where: Base-Base interactions energy: -972.040 where: short stacking energy: -411.960 Base-Backbone interact. energy: -0.812 local terms energy: -391.956501 where: bonds (distance) C4'-P energy: -63.348 bonds (distance) P-C4' energy: -71.285 flat angles C4'-P-C4' energy: -84.008 flat angles P-C4'-P energy: -51.195 tors. eta vs tors. theta energy: -122.121 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1358.673255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.673255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.813062 (E_RNA) where: Base-Base interactions energy: -960.457 where: short stacking energy: -429.342 Base-Backbone interact. energy: -0.692 local terms energy: -399.663960 where: bonds (distance) C4'-P energy: -64.433 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -87.673 flat angles P-C4'-P energy: -62.883 tors. eta vs tors. theta energy: -128.192 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1262.071692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.071692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.863954 (E_RNA) where: Base-Base interactions energy: -884.312 where: short stacking energy: -391.708 Base-Backbone interact. energy: -0.788 local terms energy: -379.764049 where: bonds (distance) C4'-P energy: -68.609 bonds (distance) P-C4' energy: -71.599 flat angles C4'-P-C4' energy: -80.993 flat angles P-C4'-P energy: -50.070 tors. eta vs tors. theta energy: -108.493 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1106.592149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.592149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.210039 (E_RNA) where: Base-Base interactions energy: -755.866 where: short stacking energy: -323.020 Base-Backbone interact. energy: 1.056 local terms energy: -352.399920 where: bonds (distance) C4'-P energy: -74.765 bonds (distance) P-C4' energy: -79.641 flat angles C4'-P-C4' energy: -70.038 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -82.424 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1072.891713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.891713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.567407 (E_RNA) where: Base-Base interactions energy: -749.341 where: short stacking energy: -308.195 Base-Backbone interact. energy: 0.262 local terms energy: -325.487747 where: bonds (distance) C4'-P energy: -72.562 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -69.606 flat angles P-C4'-P energy: -58.114 tors. eta vs tors. theta energy: -75.350 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1606.716913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.716913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.013704 (E_RNA) where: Base-Base interactions energy: -1131.638 where: short stacking energy: -486.973 Base-Backbone interact. energy: -0.018 local terms energy: -475.357921 where: bonds (distance) C4'-P energy: -78.660 bonds (distance) P-C4' energy: -82.202 flat angles C4'-P-C4' energy: -95.954 flat angles P-C4'-P energy: -71.680 tors. eta vs tors. theta energy: -146.862 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1558.629342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.629342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.187654 (E_RNA) where: Base-Base interactions energy: -1103.006 where: short stacking energy: -472.093 Base-Backbone interact. energy: -0.471 local terms energy: -456.710652 where: bonds (distance) C4'-P energy: -86.958 bonds (distance) P-C4' energy: -70.556 flat angles C4'-P-C4' energy: -89.601 flat angles P-C4'-P energy: -61.189 tors. eta vs tors. theta energy: -148.407 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1537.888742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.888742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.607505 (E_RNA) where: Base-Base interactions energy: -1086.427 where: short stacking energy: -467.817 Base-Backbone interact. energy: -0.731 local terms energy: -452.449263 where: bonds (distance) C4'-P energy: -72.754 bonds (distance) P-C4' energy: -80.033 flat angles C4'-P-C4' energy: -95.873 flat angles P-C4'-P energy: -58.812 tors. eta vs tors. theta energy: -144.978 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1515.280091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.280091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.900882 (E_RNA) where: Base-Base interactions energy: -1084.084 where: short stacking energy: -473.221 Base-Backbone interact. energy: 0.116 local terms energy: -432.933313 where: bonds (distance) C4'-P energy: -72.463 bonds (distance) P-C4' energy: -74.090 flat angles C4'-P-C4' energy: -89.271 flat angles P-C4'-P energy: -55.140 tors. eta vs tors. theta energy: -141.970 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1438.462712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.462712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.639158 (E_RNA) where: Base-Base interactions energy: -1008.799 where: short stacking energy: -458.512 Base-Backbone interact. energy: -0.537 local terms energy: -431.303536 where: bonds (distance) C4'-P energy: -77.693 bonds (distance) P-C4' energy: -74.351 flat angles C4'-P-C4' energy: -90.278 flat angles P-C4'-P energy: -50.913 tors. eta vs tors. theta energy: -138.068 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1365.445583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.445583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.773910 (E_RNA) where: Base-Base interactions energy: -981.041 where: short stacking energy: -406.822 Base-Backbone interact. energy: -0.138 local terms energy: -384.594943 where: bonds (distance) C4'-P energy: -65.147 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -90.104 flat angles P-C4'-P energy: -52.007 tors. eta vs tors. theta energy: -117.545 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1360.630037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.630037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.063101 (E_RNA) where: Base-Base interactions energy: -946.768 where: short stacking energy: -421.871 Base-Backbone interact. energy: -1.852 local terms energy: -415.443247 where: bonds (distance) C4'-P energy: -64.782 bonds (distance) P-C4' energy: -65.808 flat angles C4'-P-C4' energy: -91.893 flat angles P-C4'-P energy: -62.303 tors. eta vs tors. theta energy: -130.658 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1307.349819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.349819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.192131 (E_RNA) where: Base-Base interactions energy: -938.187 where: short stacking energy: -394.548 Base-Backbone interact. energy: -0.918 local terms energy: -370.086813 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -70.612 flat angles C4'-P-C4' energy: -74.544 flat angles P-C4'-P energy: -52.140 tors. eta vs tors. theta energy: -114.836 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1100.546316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.546316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.715512 (E_RNA) where: Base-Base interactions energy: -783.917 where: short stacking energy: -341.441 Base-Backbone interact. energy: 0.689 local terms energy: -318.487053 where: bonds (distance) C4'-P energy: -52.304 bonds (distance) P-C4' energy: -62.306 flat angles C4'-P-C4' energy: -79.468 flat angles P-C4'-P energy: -38.934 tors. eta vs tors. theta energy: -85.474 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1087.173624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.173624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.916559 (E_RNA) where: Base-Base interactions energy: -759.702 where: short stacking energy: -318.440 Base-Backbone interact. energy: -1.488 local terms energy: -328.726252 where: bonds (distance) C4'-P energy: -63.469 bonds (distance) P-C4' energy: -75.507 flat angles C4'-P-C4' energy: -64.952 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -79.998 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1602.290665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.290665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.324695 (E_RNA) where: Base-Base interactions energy: -1143.100 where: short stacking energy: -507.276 Base-Backbone interact. energy: -0.873 local terms energy: -459.351924 where: bonds (distance) C4'-P energy: -74.845 bonds (distance) P-C4' energy: -70.185 flat angles C4'-P-C4' energy: -100.284 flat angles P-C4'-P energy: -67.400 tors. eta vs tors. theta energy: -146.638 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1595.245969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.245969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.060356 (E_RNA) where: Base-Base interactions energy: -1112.699 where: short stacking energy: -484.284 Base-Backbone interact. energy: 3.188 local terms energy: -487.549137 where: bonds (distance) C4'-P energy: -85.498 bonds (distance) P-C4' energy: -91.827 flat angles C4'-P-C4' energy: -96.906 flat angles P-C4'-P energy: -67.240 tors. eta vs tors. theta energy: -146.079 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1557.222999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.222999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.748178 (E_RNA) where: Base-Base interactions energy: -1101.549 where: short stacking energy: -484.822 Base-Backbone interact. energy: -0.458 local terms energy: -455.741254 where: bonds (distance) C4'-P energy: -81.689 bonds (distance) P-C4' energy: -79.215 flat angles C4'-P-C4' energy: -95.866 flat angles P-C4'-P energy: -53.060 tors. eta vs tors. theta energy: -145.911 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1514.678641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.678641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.082847 (E_RNA) where: Base-Base interactions energy: -1077.663 where: short stacking energy: -462.931 Base-Backbone interact. energy: -1.832 local terms energy: -436.587533 where: bonds (distance) C4'-P energy: -84.889 bonds (distance) P-C4' energy: -66.704 flat angles C4'-P-C4' energy: -86.704 flat angles P-C4'-P energy: -59.279 tors. eta vs tors. theta energy: -139.012 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1432.619110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.619110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.431797 (E_RNA) where: Base-Base interactions energy: -1001.156 where: short stacking energy: -440.911 Base-Backbone interact. energy: -1.831 local terms energy: -430.444156 where: bonds (distance) C4'-P energy: -69.624 bonds (distance) P-C4' energy: -71.360 flat angles C4'-P-C4' energy: -93.318 flat angles P-C4'-P energy: -58.232 tors. eta vs tors. theta energy: -137.911 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1385.759224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.759224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.863483 (E_RNA) where: Base-Base interactions energy: -990.878 where: short stacking energy: -430.016 Base-Backbone interact. energy: -0.558 local terms energy: -395.427351 where: bonds (distance) C4'-P energy: -60.573 bonds (distance) P-C4' energy: -67.797 flat angles C4'-P-C4' energy: -83.155 flat angles P-C4'-P energy: -60.246 tors. eta vs tors. theta energy: -123.657 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1337.323687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.323687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.854517 (E_RNA) where: Base-Base interactions energy: -959.805 where: short stacking energy: -415.973 Base-Backbone interact. energy: 1.696 local terms energy: -379.745969 where: bonds (distance) C4'-P energy: -58.102 bonds (distance) P-C4' energy: -63.267 flat angles C4'-P-C4' energy: -92.692 flat angles P-C4'-P energy: -43.710 tors. eta vs tors. theta energy: -121.975 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1122.659999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.659999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.691947 (E_RNA) where: Base-Base interactions energy: -799.724 where: short stacking energy: -331.480 Base-Backbone interact. energy: -1.235 local terms energy: -322.733062 where: bonds (distance) C4'-P energy: -68.663 bonds (distance) P-C4' energy: -62.794 flat angles C4'-P-C4' energy: -77.824 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -72.979 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1245.074327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.074327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.165981 (E_RNA) where: Base-Base interactions energy: -878.400 where: short stacking energy: -364.633 Base-Backbone interact. energy: -0.899 local terms energy: -366.867427 where: bonds (distance) C4'-P energy: -57.839 bonds (distance) P-C4' energy: -68.874 flat angles C4'-P-C4' energy: -85.305 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -110.393 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1115.608081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.608081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.442811 (E_RNA) where: Base-Base interactions energy: -795.475 where: short stacking energy: -329.474 Base-Backbone interact. energy: -0.842 local terms energy: -321.125725 where: bonds (distance) C4'-P energy: -61.454 bonds (distance) P-C4' energy: -67.373 flat angles C4'-P-C4' energy: -61.436 flat angles P-C4'-P energy: -42.768 tors. eta vs tors. theta energy: -88.095 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1625.181431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.181431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.051521 (E_RNA) where: Base-Base interactions energy: -1163.538 where: short stacking energy: -497.888 Base-Backbone interact. energy: 1.307 local terms energy: -464.820311 where: bonds (distance) C4'-P energy: -72.677 bonds (distance) P-C4' energy: -86.731 flat angles C4'-P-C4' energy: -90.139 flat angles P-C4'-P energy: -66.286 tors. eta vs tors. theta energy: -148.987 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1551.660622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.660622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.282764 (E_RNA) where: Base-Base interactions energy: -1076.700 where: short stacking energy: -460.583 Base-Backbone interact. energy: 0.211 local terms energy: -476.794131 where: bonds (distance) C4'-P energy: -90.083 bonds (distance) P-C4' energy: -82.487 flat angles C4'-P-C4' energy: -99.928 flat angles P-C4'-P energy: -64.197 tors. eta vs tors. theta energy: -140.099 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1547.756333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.756333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.635319 (E_RNA) where: Base-Base interactions energy: -1096.941 where: short stacking energy: -482.795 Base-Backbone interact. energy: -0.721 local terms energy: -450.973334 where: bonds (distance) C4'-P energy: -70.955 bonds (distance) P-C4' energy: -91.016 flat angles C4'-P-C4' energy: -87.991 flat angles P-C4'-P energy: -54.413 tors. eta vs tors. theta energy: -146.598 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1485.771114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.771114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.400579 (E_RNA) where: Base-Base interactions energy: -1068.144 where: short stacking energy: -452.320 Base-Backbone interact. energy: 0.823 local terms energy: -420.079475 where: bonds (distance) C4'-P energy: -82.076 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -89.722 flat angles P-C4'-P energy: -60.998 tors. eta vs tors. theta energy: -127.830 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1444.581786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.581786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.040602 (E_RNA) where: Base-Base interactions energy: -1008.348 where: short stacking energy: -455.455 Base-Backbone interact. energy: -0.546 local terms energy: -436.146780 where: bonds (distance) C4'-P energy: -79.806 bonds (distance) P-C4' energy: -71.983 flat angles C4'-P-C4' energy: -92.950 flat angles P-C4'-P energy: -54.626 tors. eta vs tors. theta energy: -136.782 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1392.164344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.164344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.980839 (E_RNA) where: Base-Base interactions energy: -991.364 where: short stacking energy: -429.711 Base-Backbone interact. energy: -1.568 local terms energy: -400.048138 where: bonds (distance) C4'-P energy: -74.044 bonds (distance) P-C4' energy: -68.974 flat angles C4'-P-C4' energy: -80.619 flat angles P-C4'-P energy: -49.206 tors. eta vs tors. theta energy: -127.206 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1300.462164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.462164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.117782 (E_RNA) where: Base-Base interactions energy: -923.482 where: short stacking energy: -398.817 Base-Backbone interact. energy: -0.701 local terms energy: -377.934100 where: bonds (distance) C4'-P energy: -79.403 bonds (distance) P-C4' energy: -65.426 flat angles C4'-P-C4' energy: -74.618 flat angles P-C4'-P energy: -48.172 tors. eta vs tors. theta energy: -110.315 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1117.444292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.444292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.496064 (E_RNA) where: Base-Base interactions energy: -763.060 where: short stacking energy: -327.442 Base-Backbone interact. energy: -1.181 local terms energy: -354.254745 where: bonds (distance) C4'-P energy: -72.541 bonds (distance) P-C4' energy: -69.917 flat angles C4'-P-C4' energy: -76.682 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -88.133 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1297.681643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.681643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.033421 (E_RNA) where: Base-Base interactions energy: -921.067 where: short stacking energy: -387.941 Base-Backbone interact. energy: -0.832 local terms energy: -377.134516 where: bonds (distance) C4'-P energy: -72.839 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -79.586 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -120.685 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1122.021110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.021110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.331950 (E_RNA) where: Base-Base interactions energy: -808.295 where: short stacking energy: -339.559 Base-Backbone interact. energy: -1.652 local terms energy: -313.384964 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -67.008 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -104.546 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1603.390977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.390977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.709344 (E_RNA) where: Base-Base interactions energy: -1137.166 where: short stacking energy: -495.295 Base-Backbone interact. energy: -1.324 local terms energy: -466.218703 where: bonds (distance) C4'-P energy: -79.341 bonds (distance) P-C4' energy: -73.507 flat angles C4'-P-C4' energy: -94.071 flat angles P-C4'-P energy: -70.955 tors. eta vs tors. theta energy: -148.345 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1574.767995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.767995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.693558 (E_RNA) where: Base-Base interactions energy: -1109.406 where: short stacking energy: -484.770 Base-Backbone interact. energy: -1.181 local terms energy: -465.106824 where: bonds (distance) C4'-P energy: -76.667 bonds (distance) P-C4' energy: -82.426 flat angles C4'-P-C4' energy: -92.824 flat angles P-C4'-P energy: -69.169 tors. eta vs tors. theta energy: -144.021 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1565.433199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.433199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.449580 (E_RNA) where: Base-Base interactions energy: -1088.987 where: short stacking energy: -464.038 Base-Backbone interact. energy: -0.481 local terms energy: -476.981322 where: bonds (distance) C4'-P energy: -78.845 bonds (distance) P-C4' energy: -79.197 flat angles C4'-P-C4' energy: -97.341 flat angles P-C4'-P energy: -69.745 tors. eta vs tors. theta energy: -151.854 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1517.768527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.768527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.826372 (E_RNA) where: Base-Base interactions energy: -1060.324 where: short stacking energy: -461.696 Base-Backbone interact. energy: 1.537 local terms energy: -460.039566 where: bonds (distance) C4'-P energy: -84.356 bonds (distance) P-C4' energy: -72.208 flat angles C4'-P-C4' energy: -94.123 flat angles P-C4'-P energy: -63.128 tors. eta vs tors. theta energy: -146.224 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1424.453652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.453652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.908801 (E_RNA) where: Base-Base interactions energy: -998.923 where: short stacking energy: -446.551 Base-Backbone interact. energy: -1.024 local terms energy: -425.961904 where: bonds (distance) C4'-P energy: -71.949 bonds (distance) P-C4' energy: -62.845 flat angles C4'-P-C4' energy: -88.101 flat angles P-C4'-P energy: -67.852 tors. eta vs tors. theta energy: -135.215 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1380.852662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.852662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.051609 (E_RNA) where: Base-Base interactions energy: -974.387 where: short stacking energy: -424.667 Base-Backbone interact. energy: -1.373 local terms energy: -406.291371 where: bonds (distance) C4'-P energy: -68.462 bonds (distance) P-C4' energy: -60.270 flat angles C4'-P-C4' energy: -88.022 flat angles P-C4'-P energy: -61.299 tors. eta vs tors. theta energy: -128.238 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1293.437396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.437396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.082806 (E_RNA) where: Base-Base interactions energy: -938.588 where: short stacking energy: -398.199 Base-Backbone interact. energy: -0.611 local terms energy: -355.883381 where: bonds (distance) C4'-P energy: -74.327 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -73.855 flat angles P-C4'-P energy: -48.724 tors. eta vs tors. theta energy: -107.772 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1326.474345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.474345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.116937 (E_RNA) where: Base-Base interactions energy: -975.541 where: short stacking energy: -423.955 Base-Backbone interact. energy: 1.201 local terms energy: -354.777083 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -73.201 flat angles P-C4'-P energy: -51.340 tors. eta vs tors. theta energy: -128.603 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1143.328806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.328806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.586708 (E_RNA) where: Base-Base interactions energy: -797.949 where: short stacking energy: -351.769 Base-Backbone interact. energy: -1.696 local terms energy: -343.941380 where: bonds (distance) C4'-P energy: -67.641 bonds (distance) P-C4' energy: -61.461 flat angles C4'-P-C4' energy: -61.087 flat angles P-C4'-P energy: -55.549 tors. eta vs tors. theta energy: -98.203 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1109.697208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.697208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.453953 (E_RNA) where: Base-Base interactions energy: -801.308 where: short stacking energy: -332.734 Base-Backbone interact. energy: -1.686 local terms energy: -308.460169 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -74.185 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -91.716 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1611.577069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.577069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.799340 (E_RNA) where: Base-Base interactions energy: -1127.390 where: short stacking energy: -500.568 Base-Backbone interact. energy: -1.365 local terms energy: -483.044426 where: bonds (distance) C4'-P energy: -80.478 bonds (distance) P-C4' energy: -86.543 flat angles C4'-P-C4' energy: -96.786 flat angles P-C4'-P energy: -70.271 tors. eta vs tors. theta energy: -148.965 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1579.019353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.019353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.903272 (E_RNA) where: Base-Base interactions energy: -1108.143 where: short stacking energy: -486.436 Base-Backbone interact. energy: -0.938 local terms energy: -470.822967 where: bonds (distance) C4'-P energy: -83.219 bonds (distance) P-C4' energy: -81.583 flat angles C4'-P-C4' energy: -94.283 flat angles P-C4'-P energy: -65.969 tors. eta vs tors. theta energy: -145.769 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1551.566476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.566476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.471083 (E_RNA) where: Base-Base interactions energy: -1115.978 where: short stacking energy: -473.263 Base-Backbone interact. energy: 0.627 local terms energy: -437.119557 where: bonds (distance) C4'-P energy: -73.604 bonds (distance) P-C4' energy: -66.956 flat angles C4'-P-C4' energy: -93.005 flat angles P-C4'-P energy: -61.791 tors. eta vs tors. theta energy: -141.762 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1499.176259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.176259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.858336 (E_RNA) where: Base-Base interactions energy: -1065.091 where: short stacking energy: -459.997 Base-Backbone interact. energy: -0.488 local terms energy: -434.279331 where: bonds (distance) C4'-P energy: -64.873 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -92.431 flat angles P-C4'-P energy: -69.503 tors. eta vs tors. theta energy: -143.346 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1422.765819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.765819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.397158 (E_RNA) where: Base-Base interactions energy: -1003.389 where: short stacking energy: -438.632 Base-Backbone interact. energy: -0.438 local terms energy: -420.569859 where: bonds (distance) C4'-P energy: -75.696 bonds (distance) P-C4' energy: -65.011 flat angles C4'-P-C4' energy: -89.100 flat angles P-C4'-P energy: -58.704 tors. eta vs tors. theta energy: -132.059 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1390.441547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.441547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.681434 (E_RNA) where: Base-Base interactions energy: -994.371 where: short stacking energy: -408.675 Base-Backbone interact. energy: 0.935 local terms energy: -399.245225 where: bonds (distance) C4'-P energy: -65.901 bonds (distance) P-C4' energy: -70.191 flat angles C4'-P-C4' energy: -87.520 flat angles P-C4'-P energy: -64.300 tors. eta vs tors. theta energy: -111.334 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1333.697886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.697886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.174683 (E_RNA) where: Base-Base interactions energy: -951.372 where: short stacking energy: -411.153 Base-Backbone interact. energy: 0.357 local terms energy: -385.159347 where: bonds (distance) C4'-P energy: -58.628 bonds (distance) P-C4' energy: -63.640 flat angles C4'-P-C4' energy: -79.138 flat angles P-C4'-P energy: -61.899 tors. eta vs tors. theta energy: -121.853 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1249.245658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.245658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.059200 (E_RNA) where: Base-Base interactions energy: -902.793 where: short stacking energy: -371.792 Base-Backbone interact. energy: -1.699 local terms energy: -346.566566 where: bonds (distance) C4'-P energy: -67.692 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -80.305 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -100.430 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1135.354294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.354294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.029440 (E_RNA) where: Base-Base interactions energy: -790.699 where: short stacking energy: -342.921 Base-Backbone interact. energy: 5.151 local terms energy: -351.481127 where: bonds (distance) C4'-P energy: -60.281 bonds (distance) P-C4' energy: -68.549 flat angles C4'-P-C4' energy: -81.604 flat angles P-C4'-P energy: -53.045 tors. eta vs tors. theta energy: -88.003 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1188.711177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.711177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.254431 (E_RNA) where: Base-Base interactions energy: -832.320 where: short stacking energy: -351.412 Base-Backbone interact. energy: -0.060 local terms energy: -356.874545 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -86.573 flat angles P-C4'-P energy: -63.899 tors. eta vs tors. theta energy: -97.215 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1600.939691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.939691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.417875 (E_RNA) where: Base-Base interactions energy: -1130.996 where: short stacking energy: -497.096 Base-Backbone interact. energy: -0.428 local terms energy: -469.994065 where: bonds (distance) C4'-P energy: -74.291 bonds (distance) P-C4' energy: -84.889 flat angles C4'-P-C4' energy: -98.901 flat angles P-C4'-P energy: -64.649 tors. eta vs tors. theta energy: -147.264 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1564.241170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.241170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.136355 (E_RNA) where: Base-Base interactions energy: -1106.771 where: short stacking energy: -473.961 Base-Backbone interact. energy: -1.043 local terms energy: -457.323136 where: bonds (distance) C4'-P energy: -80.934 bonds (distance) P-C4' energy: -78.719 flat angles C4'-P-C4' energy: -92.299 flat angles P-C4'-P energy: -60.184 tors. eta vs tors. theta energy: -145.187 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1514.921788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.921788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.559392 (E_RNA) where: Base-Base interactions energy: -1079.464 where: short stacking energy: -451.542 Base-Backbone interact. energy: -0.103 local terms energy: -435.992217 where: bonds (distance) C4'-P energy: -85.591 bonds (distance) P-C4' energy: -71.279 flat angles C4'-P-C4' energy: -81.013 flat angles P-C4'-P energy: -65.199 tors. eta vs tors. theta energy: -132.910 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1508.617752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.617752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.056096 (E_RNA) where: Base-Base interactions energy: -1074.632 where: short stacking energy: -481.929 Base-Backbone interact. energy: -1.284 local terms energy: -433.140447 where: bonds (distance) C4'-P energy: -70.053 bonds (distance) P-C4' energy: -76.348 flat angles C4'-P-C4' energy: -95.524 flat angles P-C4'-P energy: -55.738 tors. eta vs tors. theta energy: -135.477 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1429.619133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.619133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.331540 (E_RNA) where: Base-Base interactions energy: -1012.269 where: short stacking energy: -433.792 Base-Backbone interact. energy: -0.745 local terms energy: -418.317065 where: bonds (distance) C4'-P energy: -68.061 bonds (distance) P-C4' energy: -81.547 flat angles C4'-P-C4' energy: -86.081 flat angles P-C4'-P energy: -49.200 tors. eta vs tors. theta energy: -133.428 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1382.021400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.021400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.030354 (E_RNA) where: Base-Base interactions energy: -1002.637 where: short stacking energy: -449.573 Base-Backbone interact. energy: -2.641 local terms energy: -379.752290 where: bonds (distance) C4'-P energy: -58.053 bonds (distance) P-C4' energy: -61.072 flat angles C4'-P-C4' energy: -82.721 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -130.432 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1384.025749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.025749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.441103 (E_RNA) where: Base-Base interactions energy: -980.216 where: short stacking energy: -424.331 Base-Backbone interact. energy: -1.520 local terms energy: -403.704657 where: bonds (distance) C4'-P energy: -70.309 bonds (distance) P-C4' energy: -67.702 flat angles C4'-P-C4' energy: -84.892 flat angles P-C4'-P energy: -60.143 tors. eta vs tors. theta energy: -120.659 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1283.771245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.771245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.562335 (E_RNA) where: Base-Base interactions energy: -923.680 where: short stacking energy: -389.123 Base-Backbone interact. energy: -2.158 local terms energy: -359.723608 where: bonds (distance) C4'-P energy: -66.878 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -81.281 flat angles P-C4'-P energy: -53.819 tors. eta vs tors. theta energy: -109.769 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1083.568554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.568554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.446242 (E_RNA) where: Base-Base interactions energy: -746.221 where: short stacking energy: -341.412 Base-Backbone interact. energy: -1.211 local terms energy: -337.013928 where: bonds (distance) C4'-P energy: -61.227 bonds (distance) P-C4' energy: -70.768 flat angles C4'-P-C4' energy: -68.720 flat angles P-C4'-P energy: -50.368 tors. eta vs tors. theta energy: -85.930 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1145.455039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.455039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.436771 (E_RNA) where: Base-Base interactions energy: -793.915 where: short stacking energy: -347.827 Base-Backbone interact. energy: -1.210 local terms energy: -352.311990 where: bonds (distance) C4'-P energy: -75.671 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -71.438 flat angles P-C4'-P energy: -49.555 tors. eta vs tors. theta energy: -98.216 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1591.960817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.960817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.418721 (E_RNA) where: Base-Base interactions energy: -1128.428 where: short stacking energy: -494.666 Base-Backbone interact. energy: -1.324 local terms energy: -462.666764 where: bonds (distance) C4'-P energy: -76.098 bonds (distance) P-C4' energy: -80.593 flat angles C4'-P-C4' energy: -95.846 flat angles P-C4'-P energy: -65.724 tors. eta vs tors. theta energy: -144.405 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1580.270487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.270487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.222982 (E_RNA) where: Base-Base interactions energy: -1116.138 where: short stacking energy: -476.300 Base-Backbone interact. energy: -0.656 local terms energy: -465.429432 where: bonds (distance) C4'-P energy: -82.519 bonds (distance) P-C4' energy: -80.661 flat angles C4'-P-C4' energy: -92.513 flat angles P-C4'-P energy: -63.536 tors. eta vs tors. theta energy: -146.202 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1532.218117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.218117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.966758 (E_RNA) where: Base-Base interactions energy: -1092.134 where: short stacking energy: -471.459 Base-Backbone interact. energy: -0.851 local terms energy: -439.981652 where: bonds (distance) C4'-P energy: -64.826 bonds (distance) P-C4' energy: -73.830 flat angles C4'-P-C4' energy: -92.740 flat angles P-C4'-P energy: -66.633 tors. eta vs tors. theta energy: -141.953 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1501.126404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.126404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.859853 (E_RNA) where: Base-Base interactions energy: -1060.487 where: short stacking energy: -460.165 Base-Backbone interact. energy: -0.220 local terms energy: -441.152794 where: bonds (distance) C4'-P energy: -63.270 bonds (distance) P-C4' energy: -76.705 flat angles C4'-P-C4' energy: -94.271 flat angles P-C4'-P energy: -68.065 tors. eta vs tors. theta energy: -138.841 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1451.030517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.030517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.595668 (E_RNA) where: Base-Base interactions energy: -1028.665 where: short stacking energy: -442.867 Base-Backbone interact. energy: 1.900 local terms energy: -425.831015 where: bonds (distance) C4'-P energy: -69.868 bonds (distance) P-C4' energy: -76.337 flat angles C4'-P-C4' energy: -89.618 flat angles P-C4'-P energy: -62.346 tors. eta vs tors. theta energy: -127.662 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1377.354004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.354004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.536374 (E_RNA) where: Base-Base interactions energy: -970.886 where: short stacking energy: -425.038 Base-Backbone interact. energy: 1.120 local terms energy: -409.770769 where: bonds (distance) C4'-P energy: -71.971 bonds (distance) P-C4' energy: -69.418 flat angles C4'-P-C4' energy: -87.025 flat angles P-C4'-P energy: -56.373 tors. eta vs tors. theta energy: -124.984 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1336.150680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.150680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.141848 (E_RNA) where: Base-Base interactions energy: -937.907 where: short stacking energy: -391.544 Base-Backbone interact. energy: -0.986 local terms energy: -398.248816 where: bonds (distance) C4'-P energy: -72.239 bonds (distance) P-C4' energy: -70.337 flat angles C4'-P-C4' energy: -77.139 flat angles P-C4'-P energy: -55.218 tors. eta vs tors. theta energy: -123.315 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1293.515607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.515607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.158326 (E_RNA) where: Base-Base interactions energy: -930.414 where: short stacking energy: -397.171 Base-Backbone interact. energy: -0.293 local terms energy: -364.451395 where: bonds (distance) C4'-P energy: -59.853 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -75.761 flat angles P-C4'-P energy: -55.090 tors. eta vs tors. theta energy: -113.370 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1192.238645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.238645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.772476 (E_RNA) where: Base-Base interactions energy: -816.830 where: short stacking energy: -361.871 Base-Backbone interact. energy: 0.159 local terms energy: -376.100804 where: bonds (distance) C4'-P energy: -69.497 bonds (distance) P-C4' energy: -73.584 flat angles C4'-P-C4' energy: -77.260 flat angles P-C4'-P energy: -58.584 tors. eta vs tors. theta energy: -97.175 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1079.281889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.281889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.083405 (E_RNA) where: Base-Base interactions energy: -765.341 where: short stacking energy: -342.481 Base-Backbone interact. energy: 0.309 local terms energy: -315.051790 where: bonds (distance) C4'-P energy: -62.929 bonds (distance) P-C4' energy: -68.017 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -84.918 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1611.281704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.281704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.648533 (E_RNA) where: Base-Base interactions energy: -1152.632 where: short stacking energy: -512.405 Base-Backbone interact. energy: -0.259 local terms energy: -459.757935 where: bonds (distance) C4'-P energy: -87.072 bonds (distance) P-C4' energy: -63.779 flat angles C4'-P-C4' energy: -97.828 flat angles P-C4'-P energy: -61.789 tors. eta vs tors. theta energy: -149.290 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1575.003006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.003006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.896483 (E_RNA) where: Base-Base interactions energy: -1109.529 where: short stacking energy: -484.454 Base-Backbone interact. energy: -2.118 local terms energy: -465.250002 where: bonds (distance) C4'-P energy: -87.682 bonds (distance) P-C4' energy: -77.763 flat angles C4'-P-C4' energy: -94.334 flat angles P-C4'-P energy: -62.019 tors. eta vs tors. theta energy: -143.452 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1520.819898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.819898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.503889 (E_RNA) where: Base-Base interactions energy: -1082.913 where: short stacking energy: -486.451 Base-Backbone interact. energy: 1.094 local terms energy: -440.684445 where: bonds (distance) C4'-P energy: -68.970 bonds (distance) P-C4' energy: -68.564 flat angles C4'-P-C4' energy: -89.792 flat angles P-C4'-P energy: -71.673 tors. eta vs tors. theta energy: -141.684 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1485.226070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.226070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.866075 (E_RNA) where: Base-Base interactions energy: -1050.899 where: short stacking energy: -466.609 Base-Backbone interact. energy: -1.232 local terms energy: -434.734726 where: bonds (distance) C4'-P energy: -66.375 bonds (distance) P-C4' energy: -82.712 flat angles C4'-P-C4' energy: -80.244 flat angles P-C4'-P energy: -62.056 tors. eta vs tors. theta energy: -143.346 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1447.566460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.566460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.703408 (E_RNA) where: Base-Base interactions energy: -1017.946 where: short stacking energy: -450.929 Base-Backbone interact. energy: -1.048 local terms energy: -429.708820 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -68.772 flat angles C4'-P-C4' energy: -93.192 flat angles P-C4'-P energy: -68.171 tors. eta vs tors. theta energy: -135.898 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1396.389435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.389435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.244863 (E_RNA) where: Base-Base interactions energy: -997.638 where: short stacking energy: -418.199 Base-Backbone interact. energy: -1.352 local terms energy: -399.254498 where: bonds (distance) C4'-P energy: -66.408 bonds (distance) P-C4' energy: -68.493 flat angles C4'-P-C4' energy: -85.284 flat angles P-C4'-P energy: -54.408 tors. eta vs tors. theta energy: -124.661 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1348.690743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.690743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.225024 (E_RNA) where: Base-Base interactions energy: -940.162 where: short stacking energy: -417.603 Base-Backbone interact. energy: -0.375 local terms energy: -409.688016 where: bonds (distance) C4'-P energy: -65.016 bonds (distance) P-C4' energy: -70.636 flat angles C4'-P-C4' energy: -90.829 flat angles P-C4'-P energy: -56.353 tors. eta vs tors. theta energy: -126.854 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1312.915740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.915740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.876657 (E_RNA) where: Base-Base interactions energy: -943.170 where: short stacking energy: -400.154 Base-Backbone interact. energy: -0.618 local terms energy: -371.088277 where: bonds (distance) C4'-P energy: -63.241 bonds (distance) P-C4' energy: -69.520 flat angles C4'-P-C4' energy: -74.470 flat angles P-C4'-P energy: -52.305 tors. eta vs tors. theta energy: -111.551 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1201.739842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.739842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.511732 (E_RNA) where: Base-Base interactions energy: -826.841 where: short stacking energy: -359.506 Base-Backbone interact. energy: -0.488 local terms energy: -375.182683 where: bonds (distance) C4'-P energy: -78.054 bonds (distance) P-C4' energy: -66.465 flat angles C4'-P-C4' energy: -71.297 flat angles P-C4'-P energy: -50.939 tors. eta vs tors. theta energy: -108.428 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1067.287831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.287831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.915603 (E_RNA) where: Base-Base interactions energy: -746.004 where: short stacking energy: -302.429 Base-Backbone interact. energy: 1.703 local terms energy: -323.613809 where: bonds (distance) C4'-P energy: -58.021 bonds (distance) P-C4' energy: -57.788 flat angles C4'-P-C4' energy: -77.397 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -84.538 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1610.790115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.790115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.760613 (E_RNA) where: Base-Base interactions energy: -1145.339 where: short stacking energy: -499.347 Base-Backbone interact. energy: -2.139 local terms energy: -464.281877 where: bonds (distance) C4'-P energy: -82.174 bonds (distance) P-C4' energy: -69.577 flat angles C4'-P-C4' energy: -92.817 flat angles P-C4'-P energy: -64.974 tors. eta vs tors. theta energy: -154.740 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1565.949805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.949805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.686787 (E_RNA) where: Base-Base interactions energy: -1106.378 where: short stacking energy: -472.019 Base-Backbone interact. energy: -0.497 local terms energy: -460.811518 where: bonds (distance) C4'-P energy: -74.053 bonds (distance) P-C4' energy: -78.828 flat angles C4'-P-C4' energy: -94.688 flat angles P-C4'-P energy: -64.507 tors. eta vs tors. theta energy: -148.735 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1525.879135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.879135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.341418 (E_RNA) where: Base-Base interactions energy: -1072.166 where: short stacking energy: -474.311 Base-Backbone interact. energy: -0.452 local terms energy: -455.723695 where: bonds (distance) C4'-P energy: -69.694 bonds (distance) P-C4' energy: -82.268 flat angles C4'-P-C4' energy: -94.839 flat angles P-C4'-P energy: -66.096 tors. eta vs tors. theta energy: -142.826 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1503.993153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.993153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.318464 (E_RNA) where: Base-Base interactions energy: -1072.588 where: short stacking energy: -456.419 Base-Backbone interact. energy: -0.634 local terms energy: -431.096401 where: bonds (distance) C4'-P energy: -79.749 bonds (distance) P-C4' energy: -67.072 flat angles C4'-P-C4' energy: -86.810 flat angles P-C4'-P energy: -54.110 tors. eta vs tors. theta energy: -143.356 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1426.377336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.377336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.461625 (E_RNA) where: Base-Base interactions energy: -1005.632 where: short stacking energy: -427.104 Base-Backbone interact. energy: -1.140 local terms energy: -421.690136 where: bonds (distance) C4'-P energy: -74.027 bonds (distance) P-C4' energy: -79.797 flat angles C4'-P-C4' energy: -78.490 flat angles P-C4'-P energy: -57.063 tors. eta vs tors. theta energy: -132.313 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1414.310648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.310648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.333320 (E_RNA) where: Base-Base interactions energy: -1018.364 where: short stacking energy: -434.547 Base-Backbone interact. energy: -1.742 local terms energy: -396.227760 where: bonds (distance) C4'-P energy: -70.586 bonds (distance) P-C4' energy: -66.965 flat angles C4'-P-C4' energy: -71.673 flat angles P-C4'-P energy: -58.334 tors. eta vs tors. theta energy: -128.669 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1392.154290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.154290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.552108 (E_RNA) where: Base-Base interactions energy: -977.324 where: short stacking energy: -411.144 Base-Backbone interact. energy: -0.843 local terms energy: -415.385380 where: bonds (distance) C4'-P energy: -65.374 bonds (distance) P-C4' energy: -77.672 flat angles C4'-P-C4' energy: -85.850 flat angles P-C4'-P energy: -62.624 tors. eta vs tors. theta energy: -123.866 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1320.339135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.339135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.137917 (E_RNA) where: Base-Base interactions energy: -949.658 where: short stacking energy: -424.905 Base-Backbone interact. energy: -1.573 local terms energy: -369.906964 where: bonds (distance) C4'-P energy: -75.962 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -74.640 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -116.482 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1221.099803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.099803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.809574 (E_RNA) where: Base-Base interactions energy: -857.509 where: short stacking energy: -376.291 Base-Backbone interact. energy: -0.745 local terms energy: -363.555459 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -73.343 flat angles C4'-P-C4' energy: -80.120 flat angles P-C4'-P energy: -55.577 tors. eta vs tors. theta energy: -104.486 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1085.871880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.871880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.537622 (E_RNA) where: Base-Base interactions energy: -777.325 where: short stacking energy: -333.481 Base-Backbone interact. energy: 0.513 local terms energy: -309.725613 where: bonds (distance) C4'-P energy: -65.582 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -68.181 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -84.567 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1597.049772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.049772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.346171 (E_RNA) where: Base-Base interactions energy: -1120.046 where: short stacking energy: -497.178 Base-Backbone interact. energy: -1.036 local terms energy: -476.264896 where: bonds (distance) C4'-P energy: -84.498 bonds (distance) P-C4' energy: -76.202 flat angles C4'-P-C4' energy: -98.390 flat angles P-C4'-P energy: -64.445 tors. eta vs tors. theta energy: -152.729 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1587.890857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.890857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.769752 (E_RNA) where: Base-Base interactions energy: -1121.865 where: short stacking energy: -483.406 Base-Backbone interact. energy: -0.333 local terms energy: -467.571380 where: bonds (distance) C4'-P energy: -79.402 bonds (distance) P-C4' energy: -79.945 flat angles C4'-P-C4' energy: -92.609 flat angles P-C4'-P energy: -64.417 tors. eta vs tors. theta energy: -151.199 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1523.839049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.839049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.016010 (E_RNA) where: Base-Base interactions energy: -1074.730 where: short stacking energy: -467.584 Base-Backbone interact. energy: -1.786 local terms energy: -449.500344 where: bonds (distance) C4'-P energy: -77.434 bonds (distance) P-C4' energy: -71.120 flat angles C4'-P-C4' energy: -94.189 flat angles P-C4'-P energy: -66.325 tors. eta vs tors. theta energy: -140.431 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1492.237893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.237893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.400021 (E_RNA) where: Base-Base interactions energy: -1075.497 where: short stacking energy: -459.759 Base-Backbone interact. energy: -0.774 local terms energy: -417.129114 where: bonds (distance) C4'-P energy: -72.331 bonds (distance) P-C4' energy: -72.968 flat angles C4'-P-C4' energy: -87.342 flat angles P-C4'-P energy: -49.615 tors. eta vs tors. theta energy: -134.872 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1428.865900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.865900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.724539 (E_RNA) where: Base-Base interactions energy: -1000.196 where: short stacking energy: -443.570 Base-Backbone interact. energy: -1.061 local terms energy: -428.466987 where: bonds (distance) C4'-P energy: -84.236 bonds (distance) P-C4' energy: -64.446 flat angles C4'-P-C4' energy: -93.846 flat angles P-C4'-P energy: -60.069 tors. eta vs tors. theta energy: -125.870 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1465.029782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.029782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.982873 (E_RNA) where: Base-Base interactions energy: -1032.936 where: short stacking energy: -457.620 Base-Backbone interact. energy: -0.629 local terms energy: -432.417965 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -74.785 flat angles C4'-P-C4' energy: -90.058 flat angles P-C4'-P energy: -63.554 tors. eta vs tors. theta energy: -141.234 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1350.315095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.315095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.103799 (E_RNA) where: Base-Base interactions energy: -950.207 where: short stacking energy: -409.976 Base-Backbone interact. energy: -0.979 local terms energy: -401.918172 where: bonds (distance) C4'-P energy: -69.958 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -81.514 flat angles P-C4'-P energy: -60.997 tors. eta vs tors. theta energy: -119.564 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1321.164410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.164410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.405083 (E_RNA) where: Base-Base interactions energy: -939.782 where: short stacking energy: -418.279 Base-Backbone interact. energy: -0.233 local terms energy: -381.389915 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -76.982 flat angles C4'-P-C4' energy: -82.520 flat angles P-C4'-P energy: -39.460 tors. eta vs tors. theta energy: -124.987 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1218.725113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.725113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.330164 (E_RNA) where: Base-Base interactions energy: -888.575 where: short stacking energy: -378.702 Base-Backbone interact. energy: 0.863 local terms energy: -331.617381 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -73.222 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -104.347 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1075.941620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.941620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.016609 (E_RNA) where: Base-Base interactions energy: -756.532 where: short stacking energy: -309.216 Base-Backbone interact. energy: -1.360 local terms energy: -319.124096 where: bonds (distance) C4'-P energy: -66.830 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -68.224 flat angles P-C4'-P energy: -50.969 tors. eta vs tors. theta energy: -80.106 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1613.345092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.345092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.316290 (E_RNA) where: Base-Base interactions energy: -1140.484 where: short stacking energy: -495.632 Base-Backbone interact. energy: -1.081 local terms energy: -472.751350 where: bonds (distance) C4'-P energy: -88.206 bonds (distance) P-C4' energy: -74.527 flat angles C4'-P-C4' energy: -92.540 flat angles P-C4'-P energy: -65.960 tors. eta vs tors. theta energy: -151.519 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1584.877340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.877340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.512841 (E_RNA) where: Base-Base interactions energy: -1122.002 where: short stacking energy: -496.581 Base-Backbone interact. energy: -1.506 local terms energy: -462.005562 where: bonds (distance) C4'-P energy: -79.162 bonds (distance) P-C4' energy: -80.918 flat angles C4'-P-C4' energy: -93.943 flat angles P-C4'-P energy: -60.323 tors. eta vs tors. theta energy: -147.660 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1532.495894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.495894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.393155 (E_RNA) where: Base-Base interactions energy: -1077.097 where: short stacking energy: -471.509 Base-Backbone interact. energy: -1.370 local terms energy: -455.925900 where: bonds (distance) C4'-P energy: -77.677 bonds (distance) P-C4' energy: -74.880 flat angles C4'-P-C4' energy: -90.516 flat angles P-C4'-P energy: -69.948 tors. eta vs tors. theta energy: -142.905 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1470.552741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.552741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.296429 (E_RNA) where: Base-Base interactions energy: -1065.956 where: short stacking energy: -464.108 Base-Backbone interact. energy: -1.338 local terms energy: -405.002610 where: bonds (distance) C4'-P energy: -78.491 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -88.284 flat angles P-C4'-P energy: -55.712 tors. eta vs tors. theta energy: -129.262 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1520.482891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.482891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.584681 (E_RNA) where: Base-Base interactions energy: -1080.119 where: short stacking energy: -469.077 Base-Backbone interact. energy: -1.626 local terms energy: -439.839441 where: bonds (distance) C4'-P energy: -70.236 bonds (distance) P-C4' energy: -73.043 flat angles C4'-P-C4' energy: -91.490 flat angles P-C4'-P energy: -64.041 tors. eta vs tors. theta energy: -141.030 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1398.925978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.925978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.766636 (E_RNA) where: Base-Base interactions energy: -982.125 where: short stacking energy: -438.463 Base-Backbone interact. energy: -0.647 local terms energy: -417.994710 where: bonds (distance) C4'-P energy: -83.348 bonds (distance) P-C4' energy: -66.920 flat angles C4'-P-C4' energy: -84.146 flat angles P-C4'-P energy: -58.656 tors. eta vs tors. theta energy: -124.925 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1326.794829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.794829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.556542 (E_RNA) where: Base-Base interactions energy: -955.621 where: short stacking energy: -402.489 Base-Backbone interact. energy: -0.482 local terms energy: -372.453777 where: bonds (distance) C4'-P energy: -57.248 bonds (distance) P-C4' energy: -76.705 flat angles C4'-P-C4' energy: -81.086 flat angles P-C4'-P energy: -46.523 tors. eta vs tors. theta energy: -110.891 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1300.964460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.964460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.462721 (E_RNA) where: Base-Base interactions energy: -913.464 where: short stacking energy: -393.857 Base-Backbone interact. energy: -0.907 local terms energy: -389.091433 where: bonds (distance) C4'-P energy: -82.635 bonds (distance) P-C4' energy: -66.210 flat angles C4'-P-C4' energy: -79.661 flat angles P-C4'-P energy: -49.256 tors. eta vs tors. theta energy: -111.329 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1214.818417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.818417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.405788 (E_RNA) where: Base-Base interactions energy: -856.160 where: short stacking energy: -365.464 Base-Backbone interact. energy: -0.952 local terms energy: -358.294409 where: bonds (distance) C4'-P energy: -61.816 bonds (distance) P-C4' energy: -66.287 flat angles C4'-P-C4' energy: -77.414 flat angles P-C4'-P energy: -48.920 tors. eta vs tors. theta energy: -103.856 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1111.069955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.069955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.858936 (E_RNA) where: Base-Base interactions energy: -787.257 where: short stacking energy: -345.316 Base-Backbone interact. energy: -0.508 local terms energy: -324.093462 where: bonds (distance) C4'-P energy: -56.035 bonds (distance) P-C4' energy: -66.539 flat angles C4'-P-C4' energy: -78.898 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -87.216 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1611.500399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.500399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.855896 (E_RNA) where: Base-Base interactions energy: -1116.390 where: short stacking energy: -490.734 Base-Backbone interact. energy: -0.562 local terms energy: -495.904130 where: bonds (distance) C4'-P energy: -86.262 bonds (distance) P-C4' energy: -92.299 flat angles C4'-P-C4' energy: -91.572 flat angles P-C4'-P energy: -73.555 tors. eta vs tors. theta energy: -152.215 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1568.300138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.300138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.872332 (E_RNA) where: Base-Base interactions energy: -1104.750 where: short stacking energy: -493.569 Base-Backbone interact. energy: -0.490 local terms energy: -464.631738 where: bonds (distance) C4'-P energy: -77.999 bonds (distance) P-C4' energy: -70.810 flat angles C4'-P-C4' energy: -95.689 flat angles P-C4'-P energy: -73.310 tors. eta vs tors. theta energy: -146.824 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1525.190537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.190537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.525107 (E_RNA) where: Base-Base interactions energy: -1070.425 where: short stacking energy: -461.613 Base-Backbone interact. energy: -2.808 local terms energy: -453.291598 where: bonds (distance) C4'-P energy: -78.126 bonds (distance) P-C4' energy: -83.745 flat angles C4'-P-C4' energy: -89.095 flat angles P-C4'-P energy: -63.618 tors. eta vs tors. theta energy: -138.706 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1467.242739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.242739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.652960 (E_RNA) where: Base-Base interactions energy: -1059.139 where: short stacking energy: -451.903 Base-Backbone interact. energy: 1.507 local terms energy: -410.021335 where: bonds (distance) C4'-P energy: -71.607 bonds (distance) P-C4' energy: -65.458 flat angles C4'-P-C4' energy: -84.718 flat angles P-C4'-P energy: -60.392 tors. eta vs tors. theta energy: -127.847 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1486.238457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.238457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.153073 (E_RNA) where: Base-Base interactions energy: -1048.854 where: short stacking energy: -439.404 Base-Backbone interact. energy: -1.024 local terms energy: -437.275509 where: bonds (distance) C4'-P energy: -86.887 bonds (distance) P-C4' energy: -66.491 flat angles C4'-P-C4' energy: -89.799 flat angles P-C4'-P energy: -55.799 tors. eta vs tors. theta energy: -138.300 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1404.355623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.355623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.136430 (E_RNA) where: Base-Base interactions energy: -992.773 where: short stacking energy: -427.330 Base-Backbone interact. energy: -0.782 local terms energy: -411.581860 where: bonds (distance) C4'-P energy: -73.978 bonds (distance) P-C4' energy: -69.990 flat angles C4'-P-C4' energy: -83.438 flat angles P-C4'-P energy: -54.194 tors. eta vs tors. theta energy: -129.982 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1305.736054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.736054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.973372 (E_RNA) where: Base-Base interactions energy: -926.033 where: short stacking energy: -397.158 Base-Backbone interact. energy: -1.175 local terms energy: -381.764958 where: bonds (distance) C4'-P energy: -62.245 bonds (distance) P-C4' energy: -67.026 flat angles C4'-P-C4' energy: -79.347 flat angles P-C4'-P energy: -61.002 tors. eta vs tors. theta energy: -112.145 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1267.319237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.319237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.097000 (E_RNA) where: Base-Base interactions energy: -899.268 where: short stacking energy: -381.472 Base-Backbone interact. energy: -1.075 local terms energy: -368.753200 where: bonds (distance) C4'-P energy: -59.008 bonds (distance) P-C4' energy: -81.235 flat angles C4'-P-C4' energy: -68.321 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -113.556 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1260.309136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.309136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.080978 (E_RNA) where: Base-Base interactions energy: -874.081 where: short stacking energy: -373.140 Base-Backbone interact. energy: 2.585 local terms energy: -389.585215 where: bonds (distance) C4'-P energy: -64.190 bonds (distance) P-C4' energy: -86.636 flat angles C4'-P-C4' energy: -75.277 flat angles P-C4'-P energy: -50.559 tors. eta vs tors. theta energy: -112.924 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1060.850683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.850683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.001439 (E_RNA) where: Base-Base interactions energy: -741.214 where: short stacking energy: -306.206 Base-Backbone interact. energy: -1.950 local terms energy: -318.837039 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -66.170 flat angles C4'-P-C4' energy: -73.872 flat angles P-C4'-P energy: -58.971 tors. eta vs tors. theta energy: -68.549 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1611.825665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.825665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.346889 (E_RNA) where: Base-Base interactions energy: -1147.467 where: short stacking energy: -504.468 Base-Backbone interact. energy: -0.931 local terms energy: -464.948174 where: bonds (distance) C4'-P energy: -71.466 bonds (distance) P-C4' energy: -80.435 flat angles C4'-P-C4' energy: -93.539 flat angles P-C4'-P energy: -68.197 tors. eta vs tors. theta energy: -151.311 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1579.506456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.506456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.811410 (E_RNA) where: Base-Base interactions energy: -1132.276 where: short stacking energy: -510.444 Base-Backbone interact. energy: -0.838 local terms energy: -447.697945 where: bonds (distance) C4'-P energy: -72.066 bonds (distance) P-C4' energy: -72.919 flat angles C4'-P-C4' energy: -94.963 flat angles P-C4'-P energy: -58.262 tors. eta vs tors. theta energy: -149.488 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1510.506448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.506448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.861558 (E_RNA) where: Base-Base interactions energy: -1053.210 where: short stacking energy: -452.382 Base-Backbone interact. energy: -0.568 local terms energy: -459.083210 where: bonds (distance) C4'-P energy: -83.348 bonds (distance) P-C4' energy: -75.539 flat angles C4'-P-C4' energy: -89.920 flat angles P-C4'-P energy: -72.135 tors. eta vs tors. theta energy: -138.142 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1531.736312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.736312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.178275 (E_RNA) where: Base-Base interactions energy: -1091.498 where: short stacking energy: -476.359 Base-Backbone interact. energy: 0.145 local terms energy: -440.824785 where: bonds (distance) C4'-P energy: -61.293 bonds (distance) P-C4' energy: -89.168 flat angles C4'-P-C4' energy: -93.789 flat angles P-C4'-P energy: -57.462 tors. eta vs tors. theta energy: -139.113 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1427.991657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.991657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.495614 (E_RNA) where: Base-Base interactions energy: -993.998 where: short stacking energy: -433.857 Base-Backbone interact. energy: -0.737 local terms energy: -434.760708 where: bonds (distance) C4'-P energy: -67.713 bonds (distance) P-C4' energy: -82.197 flat angles C4'-P-C4' energy: -89.613 flat angles P-C4'-P energy: -67.014 tors. eta vs tors. theta energy: -128.225 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1436.013231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.013231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.961511 (E_RNA) where: Base-Base interactions energy: -1014.327 where: short stacking energy: -459.439 Base-Backbone interact. energy: -1.695 local terms energy: -420.938968 where: bonds (distance) C4'-P energy: -65.831 bonds (distance) P-C4' energy: -71.385 flat angles C4'-P-C4' energy: -82.690 flat angles P-C4'-P energy: -58.782 tors. eta vs tors. theta energy: -142.252 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1339.554050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.554050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.259662 (E_RNA) where: Base-Base interactions energy: -965.648 where: short stacking energy: -401.176 Base-Backbone interact. energy: -1.543 local terms energy: -376.068168 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -65.117 flat angles C4'-P-C4' energy: -90.609 flat angles P-C4'-P energy: -54.024 tors. eta vs tors. theta energy: -115.638 Dist. restrs. and SS energy: 3.706 (S_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: 392 Temperature: 1.250000 Total energy: -1276.537175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.537175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.664489 (E_RNA) where: Base-Base interactions energy: -912.811 where: short stacking energy: -392.373 Base-Backbone interact. energy: 1.714 local terms energy: -367.566936 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -62.047 flat angles C4'-P-C4' energy: -77.166 flat angles P-C4'-P energy: -57.019 tors. eta vs tors. theta energy: -118.146 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1270.751775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.751775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.861157 (E_RNA) where: Base-Base interactions energy: -864.282 where: short stacking energy: -380.105 Base-Backbone interact. energy: -1.946 local terms energy: -406.633137 where: bonds (distance) C4'-P energy: -85.311 bonds (distance) P-C4' energy: -76.785 flat angles C4'-P-C4' energy: -81.317 flat angles P-C4'-P energy: -54.282 tors. eta vs tors. theta energy: -108.937 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1082.247679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.247679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.649038 (E_RNA) where: Base-Base interactions energy: -776.395 where: short stacking energy: -320.680 Base-Backbone interact. energy: -3.737 local terms energy: -303.517071 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -66.416 flat angles C4'-P-C4' energy: -83.876 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -64.070 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1610.131521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.131521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.488559 (E_RNA) where: Base-Base interactions energy: -1138.022 where: short stacking energy: -498.514 Base-Backbone interact. energy: -0.491 local terms energy: -472.976307 where: bonds (distance) C4'-P energy: -82.215 bonds (distance) P-C4' energy: -80.631 flat angles C4'-P-C4' energy: -99.605 flat angles P-C4'-P energy: -64.603 tors. eta vs tors. theta energy: -145.922 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1569.850805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.850805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.556054 (E_RNA) where: Base-Base interactions energy: -1112.908 where: short stacking energy: -477.660 Base-Backbone interact. energy: -0.567 local terms energy: -457.081092 where: bonds (distance) C4'-P energy: -74.745 bonds (distance) P-C4' energy: -85.050 flat angles C4'-P-C4' energy: -87.093 flat angles P-C4'-P energy: -68.268 tors. eta vs tors. theta energy: -141.926 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1566.671550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.671550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.459253 (E_RNA) where: Base-Base interactions energy: -1116.929 where: short stacking energy: -477.621 Base-Backbone interact. energy: -1.164 local terms energy: -449.366481 where: bonds (distance) C4'-P energy: -74.956 bonds (distance) P-C4' energy: -77.097 flat angles C4'-P-C4' energy: -95.638 flat angles P-C4'-P energy: -57.032 tors. eta vs tors. theta energy: -144.642 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1511.510028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.510028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.249254 (E_RNA) where: Base-Base interactions energy: -1077.610 where: short stacking energy: -463.998 Base-Backbone interact. energy: -1.196 local terms energy: -434.443685 where: bonds (distance) C4'-P energy: -63.321 bonds (distance) P-C4' energy: -69.946 flat angles C4'-P-C4' energy: -95.439 flat angles P-C4'-P energy: -63.620 tors. eta vs tors. theta energy: -142.118 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1427.839645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.839645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.848977 (E_RNA) where: Base-Base interactions energy: -1011.514 where: short stacking energy: -447.330 Base-Backbone interact. energy: -0.442 local terms energy: -416.893706 where: bonds (distance) C4'-P energy: -74.682 bonds (distance) P-C4' energy: -71.023 flat angles C4'-P-C4' energy: -87.643 flat angles P-C4'-P energy: -54.975 tors. eta vs tors. theta energy: -128.570 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1433.894918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.894918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.791281 (E_RNA) where: Base-Base interactions energy: -1035.284 where: short stacking energy: -446.486 Base-Backbone interact. energy: -1.724 local terms energy: -397.783489 where: bonds (distance) C4'-P energy: -62.650 bonds (distance) P-C4' energy: -71.743 flat angles C4'-P-C4' energy: -80.695 flat angles P-C4'-P energy: -47.983 tors. eta vs tors. theta energy: -134.712 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1338.199532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.199532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.668024 (E_RNA) where: Base-Base interactions energy: -959.969 where: short stacking energy: -420.776 Base-Backbone interact. energy: -0.756 local terms energy: -378.942236 where: bonds (distance) C4'-P energy: -71.229 bonds (distance) P-C4' energy: -68.870 flat angles C4'-P-C4' energy: -78.989 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -120.774 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1301.908993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.908993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.768197 (E_RNA) where: Base-Base interactions energy: -925.788 where: short stacking energy: -392.523 Base-Backbone interact. energy: 1.658 local terms energy: -380.638574 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -65.959 flat angles C4'-P-C4' energy: -83.897 flat angles P-C4'-P energy: -54.897 tors. eta vs tors. theta energy: -118.503 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1272.242717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.242717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.779893 (E_RNA) where: Base-Base interactions energy: -890.349 where: short stacking energy: -389.665 Base-Backbone interact. energy: -0.557 local terms energy: -383.874295 where: bonds (distance) C4'-P energy: -70.316 bonds (distance) P-C4' energy: -73.120 flat angles C4'-P-C4' energy: -83.107 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -114.801 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1105.108029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.108029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.093511 (E_RNA) where: Base-Base interactions energy: -802.380 where: short stacking energy: -342.237 Base-Backbone interact. energy: -1.388 local terms energy: -303.325866 where: bonds (distance) C4'-P energy: -58.696 bonds (distance) P-C4' energy: -55.567 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -52.724 tors. eta vs tors. theta energy: -79.894 Dist. restrs. and SS energy: 1.985 (S_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: 394 Temperature: 0.900000 Total energy: -1600.662236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.662236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.805734 (E_RNA) where: Base-Base interactions energy: -1120.395 where: short stacking energy: -476.609 Base-Backbone interact. energy: 0.670 local terms energy: -482.080758 where: bonds (distance) C4'-P energy: -84.903 bonds (distance) P-C4' energy: -80.438 flat angles C4'-P-C4' energy: -100.509 flat angles P-C4'-P energy: -70.942 tors. eta vs tors. theta energy: -145.289 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1576.243064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.243064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.550453 (E_RNA) where: Base-Base interactions energy: -1103.173 where: short stacking energy: -498.148 Base-Backbone interact. energy: -1.042 local terms energy: -473.336076 where: bonds (distance) C4'-P energy: -77.356 bonds (distance) P-C4' energy: -88.635 flat angles C4'-P-C4' energy: -92.498 flat angles P-C4'-P energy: -69.887 tors. eta vs tors. theta energy: -144.961 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1548.888251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.888251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.285618 (E_RNA) where: Base-Base interactions energy: -1095.670 where: short stacking energy: -484.062 Base-Backbone interact. energy: -0.907 local terms energy: -452.708561 where: bonds (distance) C4'-P energy: -70.770 bonds (distance) P-C4' energy: -79.754 flat angles C4'-P-C4' energy: -91.672 flat angles P-C4'-P energy: -62.144 tors. eta vs tors. theta energy: -148.368 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1525.271228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.271228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.951637 (E_RNA) where: Base-Base interactions energy: -1058.276 where: short stacking energy: -459.643 Base-Backbone interact. energy: -0.308 local terms energy: -467.367770 where: bonds (distance) C4'-P energy: -77.605 bonds (distance) P-C4' energy: -88.613 flat angles C4'-P-C4' energy: -92.545 flat angles P-C4'-P energy: -69.302 tors. eta vs tors. theta energy: -139.303 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1461.167263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.167263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.102768 (E_RNA) where: Base-Base interactions energy: -1043.502 where: short stacking energy: -435.565 Base-Backbone interact. energy: -1.097 local terms energy: -418.503962 where: bonds (distance) C4'-P energy: -67.511 bonds (distance) P-C4' energy: -70.365 flat angles C4'-P-C4' energy: -88.557 flat angles P-C4'-P energy: -53.145 tors. eta vs tors. theta energy: -138.925 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1379.983365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.983365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.921242 (E_RNA) where: Base-Base interactions energy: -988.041 where: short stacking energy: -431.887 Base-Backbone interact. energy: -0.057 local terms energy: -392.823488 where: bonds (distance) C4'-P energy: -67.180 bonds (distance) P-C4' energy: -73.069 flat angles C4'-P-C4' energy: -80.858 flat angles P-C4'-P energy: -51.698 tors. eta vs tors. theta energy: -120.018 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1318.056151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.056151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.788585 (E_RNA) where: Base-Base interactions energy: -941.281 where: short stacking energy: -423.614 Base-Backbone interact. energy: -1.171 local terms energy: -378.336234 where: bonds (distance) C4'-P energy: -59.923 bonds (distance) P-C4' energy: -64.462 flat angles C4'-P-C4' energy: -81.145 flat angles P-C4'-P energy: -56.469 tors. eta vs tors. theta energy: -116.338 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1316.555915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.555915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.244449 (E_RNA) where: Base-Base interactions energy: -917.733 where: short stacking energy: -388.388 Base-Backbone interact. energy: -0.835 local terms energy: -399.676236 where: bonds (distance) C4'-P energy: -71.049 bonds (distance) P-C4' energy: -71.628 flat angles C4'-P-C4' energy: -84.635 flat angles P-C4'-P energy: -54.492 tors. eta vs tors. theta energy: -117.872 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1244.834783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.834783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.668704 (E_RNA) where: Base-Base interactions energy: -882.528 where: short stacking energy: -379.626 Base-Backbone interact. energy: -1.454 local terms energy: -361.686645 where: bonds (distance) C4'-P energy: -65.783 bonds (distance) P-C4' energy: -64.988 flat angles C4'-P-C4' energy: -83.941 flat angles P-C4'-P energy: -45.472 tors. eta vs tors. theta energy: -101.504 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1114.440421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.440421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.200881 (E_RNA) where: Base-Base interactions energy: -782.593 where: short stacking energy: -345.000 Base-Backbone interact. energy: -0.261 local terms energy: -332.347229 where: bonds (distance) C4'-P energy: -73.488 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -73.466 flat angles P-C4'-P energy: -59.030 tors. eta vs tors. theta energy: -82.124 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1598.969294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.969294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.672898 (E_RNA) where: Base-Base interactions energy: -1141.936 where: short stacking energy: -469.493 Base-Backbone interact. energy: 0.641 local terms energy: -459.377116 where: bonds (distance) C4'-P energy: -86.916 bonds (distance) P-C4' energy: -66.926 flat angles C4'-P-C4' energy: -90.971 flat angles P-C4'-P energy: -73.304 tors. eta vs tors. theta energy: -141.260 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1579.156288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.156288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.137266 (E_RNA) where: Base-Base interactions energy: -1124.958 where: short stacking energy: -487.856 Base-Backbone interact. energy: -1.376 local terms energy: -454.802605 where: bonds (distance) C4'-P energy: -64.000 bonds (distance) P-C4' energy: -79.466 flat angles C4'-P-C4' energy: -91.655 flat angles P-C4'-P energy: -69.664 tors. eta vs tors. theta energy: -150.019 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1552.505422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.505422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.950971 (E_RNA) where: Base-Base interactions energy: -1103.502 where: short stacking energy: -473.522 Base-Backbone interact. energy: -1.152 local terms energy: -448.297631 where: bonds (distance) C4'-P energy: -71.855 bonds (distance) P-C4' energy: -71.651 flat angles C4'-P-C4' energy: -98.244 flat angles P-C4'-P energy: -60.684 tors. eta vs tors. theta energy: -145.864 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1488.161526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.161526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.710233 (E_RNA) where: Base-Base interactions energy: -1058.548 where: short stacking energy: -472.399 Base-Backbone interact. energy: -1.646 local terms energy: -429.516653 where: bonds (distance) C4'-P energy: -62.549 bonds (distance) P-C4' energy: -68.907 flat angles C4'-P-C4' energy: -91.787 flat angles P-C4'-P energy: -63.661 tors. eta vs tors. theta energy: -142.613 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1476.439554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.439554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.356119 (E_RNA) where: Base-Base interactions energy: -1051.982 where: short stacking energy: -444.576 Base-Backbone interact. energy: -1.318 local terms energy: -424.056198 where: bonds (distance) C4'-P energy: -74.645 bonds (distance) P-C4' energy: -68.701 flat angles C4'-P-C4' energy: -87.535 flat angles P-C4'-P energy: -61.875 tors. eta vs tors. theta energy: -131.299 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1410.604132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.604132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.570113 (E_RNA) where: Base-Base interactions energy: -982.589 where: short stacking energy: -446.761 Base-Backbone interact. energy: -1.512 local terms energy: -427.468421 where: bonds (distance) C4'-P energy: -70.336 bonds (distance) P-C4' energy: -73.241 flat angles C4'-P-C4' energy: -89.832 flat angles P-C4'-P energy: -58.227 tors. eta vs tors. theta energy: -135.832 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1360.530687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.530687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.261781 (E_RNA) where: Base-Base interactions energy: -980.696 where: short stacking energy: -400.288 Base-Backbone interact. energy: -1.291 local terms energy: -379.275120 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -89.143 flat angles P-C4'-P energy: -55.030 tors. eta vs tors. theta energy: -123.748 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1273.331025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.331025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.222967 (E_RNA) where: Base-Base interactions energy: -909.409 where: short stacking energy: -412.078 Base-Backbone interact. energy: -1.420 local terms energy: -365.394174 where: bonds (distance) C4'-P energy: -61.029 bonds (distance) P-C4' energy: -64.481 flat angles C4'-P-C4' energy: -74.650 flat angles P-C4'-P energy: -51.748 tors. eta vs tors. theta energy: -113.486 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1259.351326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.351326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.498279 (E_RNA) where: Base-Base interactions energy: -911.561 where: short stacking energy: -401.901 Base-Backbone interact. energy: -1.372 local terms energy: -347.565832 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -57.470 flat angles C4'-P-C4' energy: -80.608 flat angles P-C4'-P energy: -49.308 tors. eta vs tors. theta energy: -108.139 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1124.070114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.070114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.581940 (E_RNA) where: Base-Base interactions energy: -785.028 where: short stacking energy: -327.373 Base-Backbone interact. energy: -2.362 local terms energy: -341.191988 where: bonds (distance) C4'-P energy: -64.521 bonds (distance) P-C4' energy: -71.784 flat angles C4'-P-C4' energy: -67.004 flat angles P-C4'-P energy: -46.081 tors. eta vs tors. theta energy: -91.802 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1590.097142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.097142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.675677 (E_RNA) where: Base-Base interactions energy: -1122.443 where: short stacking energy: -481.927 Base-Backbone interact. energy: -0.478 local terms energy: -468.755314 where: bonds (distance) C4'-P energy: -87.146 bonds (distance) P-C4' energy: -75.210 flat angles C4'-P-C4' energy: -89.821 flat angles P-C4'-P energy: -65.846 tors. eta vs tors. theta energy: -150.732 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1575.871375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.871375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.754567 (E_RNA) where: Base-Base interactions energy: -1123.176 where: short stacking energy: -478.355 Base-Backbone interact. energy: -1.387 local terms energy: -453.191983 where: bonds (distance) C4'-P energy: -74.480 bonds (distance) P-C4' energy: -74.410 flat angles C4'-P-C4' energy: -95.968 flat angles P-C4'-P energy: -62.368 tors. eta vs tors. theta energy: -145.966 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1532.612643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.612643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.084452 (E_RNA) where: Base-Base interactions energy: -1068.554 where: short stacking energy: -455.671 Base-Backbone interact. energy: 0.976 local terms energy: -466.506533 where: bonds (distance) C4'-P energy: -84.613 bonds (distance) P-C4' energy: -81.795 flat angles C4'-P-C4' energy: -95.560 flat angles P-C4'-P energy: -60.165 tors. eta vs tors. theta energy: -144.373 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1534.855507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.855507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.721858 (E_RNA) where: Base-Base interactions energy: -1087.111 where: short stacking energy: -469.548 Base-Backbone interact. energy: -0.865 local terms energy: -447.745692 where: bonds (distance) C4'-P energy: -76.252 bonds (distance) P-C4' energy: -80.568 flat angles C4'-P-C4' energy: -88.403 flat angles P-C4'-P energy: -60.590 tors. eta vs tors. theta energy: -141.933 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1454.216571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.216571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.694509 (E_RNA) where: Base-Base interactions energy: -1017.646 where: short stacking energy: -453.130 Base-Backbone interact. energy: -1.170 local terms energy: -435.878827 where: bonds (distance) C4'-P energy: -70.101 bonds (distance) P-C4' energy: -79.697 flat angles C4'-P-C4' energy: -88.828 flat angles P-C4'-P energy: -59.624 tors. eta vs tors. theta energy: -137.628 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1402.279604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.279604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.618767 (E_RNA) where: Base-Base interactions energy: -1000.654 where: short stacking energy: -419.556 Base-Backbone interact. energy: -0.389 local terms energy: -401.576331 where: bonds (distance) C4'-P energy: -62.407 bonds (distance) P-C4' energy: -64.441 flat angles C4'-P-C4' energy: -86.111 flat angles P-C4'-P energy: -57.765 tors. eta vs tors. theta energy: -130.853 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1394.972695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.972695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.936022 (E_RNA) where: Base-Base interactions energy: -990.390 where: short stacking energy: -424.492 Base-Backbone interact. energy: -1.129 local terms energy: -405.416982 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -70.005 flat angles C4'-P-C4' energy: -86.093 flat angles P-C4'-P energy: -60.926 tors. eta vs tors. theta energy: -129.901 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1312.523466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.523466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.397937 (E_RNA) where: Base-Base interactions energy: -921.698 where: short stacking energy: -411.802 Base-Backbone interact. energy: -1.152 local terms energy: -391.548487 where: bonds (distance) C4'-P energy: -66.849 bonds (distance) P-C4' energy: -65.863 flat angles C4'-P-C4' energy: -84.764 flat angles P-C4'-P energy: -52.970 tors. eta vs tors. theta energy: -121.103 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1163.774130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.774130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.323913 (E_RNA) where: Base-Base interactions energy: -813.988 where: short stacking energy: -347.770 Base-Backbone interact. energy: -1.201 local terms energy: -350.135104 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -66.512 flat angles C4'-P-C4' energy: -86.437 flat angles P-C4'-P energy: -48.701 tors. eta vs tors. theta energy: -95.221 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1200.041566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.041566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.203727 (E_RNA) where: Base-Base interactions energy: -822.360 where: short stacking energy: -356.685 Base-Backbone interact. energy: 0.250 local terms energy: -379.094347 where: bonds (distance) C4'-P energy: -71.660 bonds (distance) P-C4' energy: -70.185 flat angles C4'-P-C4' energy: -73.762 flat angles P-C4'-P energy: -58.617 tors. eta vs tors. theta energy: -104.871 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1596.040131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.040131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.873438 (E_RNA) where: Base-Base interactions energy: -1127.816 where: short stacking energy: -479.138 Base-Backbone interact. energy: -1.140 local terms energy: -467.917753 where: bonds (distance) C4'-P energy: -82.069 bonds (distance) P-C4' energy: -74.911 flat angles C4'-P-C4' energy: -88.376 flat angles P-C4'-P energy: -71.717 tors. eta vs tors. theta energy: -150.844 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1564.514178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.514178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.173609 (E_RNA) where: Base-Base interactions energy: -1109.964 where: short stacking energy: -486.890 Base-Backbone interact. energy: -0.544 local terms energy: -455.665011 where: bonds (distance) C4'-P energy: -77.778 bonds (distance) P-C4' energy: -70.896 flat angles C4'-P-C4' energy: -92.710 flat angles P-C4'-P energy: -70.521 tors. eta vs tors. theta energy: -143.761 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1557.477155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.477155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.979965 (E_RNA) where: Base-Base interactions energy: -1103.691 where: short stacking energy: -477.390 Base-Backbone interact. energy: -0.260 local terms energy: -454.028681 where: bonds (distance) C4'-P energy: -76.077 bonds (distance) P-C4' energy: -73.282 flat angles C4'-P-C4' energy: -90.691 flat angles P-C4'-P energy: -67.580 tors. eta vs tors. theta energy: -146.398 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1482.865936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.865936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.563714 (E_RNA) where: Base-Base interactions energy: -1040.352 where: short stacking energy: -464.209 Base-Backbone interact. energy: -2.444 local terms energy: -440.767776 where: bonds (distance) C4'-P energy: -77.004 bonds (distance) P-C4' energy: -85.653 flat angles C4'-P-C4' energy: -79.516 flat angles P-C4'-P energy: -63.471 tors. eta vs tors. theta energy: -135.123 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1483.681803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.681803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.333661 (E_RNA) where: Base-Base interactions energy: -1057.064 where: short stacking energy: -443.511 Base-Backbone interact. energy: 0.587 local terms energy: -427.856104 where: bonds (distance) C4'-P energy: -63.245 bonds (distance) P-C4' energy: -83.153 flat angles C4'-P-C4' energy: -88.408 flat angles P-C4'-P energy: -63.872 tors. eta vs tors. theta energy: -129.178 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1399.276878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.276878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.416769 (E_RNA) where: Base-Base interactions energy: -991.331 where: short stacking energy: -433.276 Base-Backbone interact. energy: -1.493 local terms energy: -409.593634 where: bonds (distance) C4'-P energy: -71.419 bonds (distance) P-C4' energy: -67.981 flat angles C4'-P-C4' energy: -84.600 flat angles P-C4'-P energy: -56.490 tors. eta vs tors. theta energy: -129.105 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1387.736230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.736230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.819373 (E_RNA) where: Base-Base interactions energy: -1003.555 where: short stacking energy: -427.397 Base-Backbone interact. energy: -0.317 local terms energy: -385.946864 where: bonds (distance) C4'-P energy: -64.970 bonds (distance) P-C4' energy: -71.943 flat angles C4'-P-C4' energy: -79.641 flat angles P-C4'-P energy: -53.046 tors. eta vs tors. theta energy: -116.347 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1202.027353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.027353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.117411 (E_RNA) where: Base-Base interactions energy: -848.355 where: short stacking energy: -354.732 Base-Backbone interact. energy: -0.945 local terms energy: -353.817750 where: bonds (distance) C4'-P energy: -77.230 bonds (distance) P-C4' energy: -61.128 flat angles C4'-P-C4' energy: -69.760 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -96.147 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1283.011108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.011108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.625226 (E_RNA) where: Base-Base interactions energy: -906.099 where: short stacking energy: -392.503 Base-Backbone interact. energy: 0.206 local terms energy: -378.732199 where: bonds (distance) C4'-P energy: -64.211 bonds (distance) P-C4' energy: -75.182 flat angles C4'-P-C4' energy: -75.823 flat angles P-C4'-P energy: -49.384 tors. eta vs tors. theta energy: -114.131 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1163.231550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.231550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.060337 (E_RNA) where: Base-Base interactions energy: -818.528 where: short stacking energy: -340.385 Base-Backbone interact. energy: -1.484 local terms energy: -344.047429 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -74.408 flat angles C4'-P-C4' energy: -77.847 flat angles P-C4'-P energy: -54.113 tors. eta vs tors. theta energy: -91.871 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1610.488192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.488192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.381136 (E_RNA) where: Base-Base interactions energy: -1128.264 where: short stacking energy: -486.470 Base-Backbone interact. energy: -1.792 local terms energy: -482.325503 where: bonds (distance) C4'-P energy: -87.705 bonds (distance) P-C4' energy: -87.303 flat angles C4'-P-C4' energy: -96.046 flat angles P-C4'-P energy: -65.904 tors. eta vs tors. theta energy: -145.369 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1578.198865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.198865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.309194 (E_RNA) where: Base-Base interactions energy: -1114.808 where: short stacking energy: -491.816 Base-Backbone interact. energy: -0.513 local terms energy: -464.988460 where: bonds (distance) C4'-P energy: -84.339 bonds (distance) P-C4' energy: -81.910 flat angles C4'-P-C4' energy: -91.338 flat angles P-C4'-P energy: -67.266 tors. eta vs tors. theta energy: -140.135 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1544.163639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.163639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.229495 (E_RNA) where: Base-Base interactions energy: -1103.382 where: short stacking energy: -480.614 Base-Backbone interact. energy: -0.227 local terms energy: -441.620461 where: bonds (distance) C4'-P energy: -79.252 bonds (distance) P-C4' energy: -67.093 flat angles C4'-P-C4' energy: -91.070 flat angles P-C4'-P energy: -60.687 tors. eta vs tors. theta energy: -143.519 Dist. restrs. and SS energy: 1.066 (S_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: 398 Temperature: 1.050000 Total energy: -1498.756577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.756577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.319765 (E_RNA) where: Base-Base interactions energy: -1067.042 where: short stacking energy: -461.741 Base-Backbone interact. energy: -0.740 local terms energy: -432.537452 where: bonds (distance) C4'-P energy: -67.786 bonds (distance) P-C4' energy: -78.907 flat angles C4'-P-C4' energy: -89.616 flat angles P-C4'-P energy: -60.144 tors. eta vs tors. theta energy: -136.083 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1467.604582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.604582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.547151 (E_RNA) where: Base-Base interactions energy: -1052.594 where: short stacking energy: -438.272 Base-Backbone interact. energy: -1.026 local terms energy: -414.926692 where: bonds (distance) C4'-P energy: -64.104 bonds (distance) P-C4' energy: -65.465 flat angles C4'-P-C4' energy: -91.267 flat angles P-C4'-P energy: -58.133 tors. eta vs tors. theta energy: -135.958 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1386.693641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.693641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.791495 (E_RNA) where: Base-Base interactions energy: -991.849 where: short stacking energy: -455.619 Base-Backbone interact. energy: -0.995 local terms energy: -394.948143 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -90.500 flat angles P-C4'-P energy: -61.439 tors. eta vs tors. theta energy: -129.010 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1328.660109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.660109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.190176 (E_RNA) where: Base-Base interactions energy: -949.214 where: short stacking energy: -405.390 Base-Backbone interact. energy: -1.016 local terms energy: -380.960577 where: bonds (distance) C4'-P energy: -63.588 bonds (distance) P-C4' energy: -77.184 flat angles C4'-P-C4' energy: -73.222 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -112.630 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1207.699940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.699940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.087327 (E_RNA) where: Base-Base interactions energy: -870.790 where: short stacking energy: -382.738 Base-Backbone interact. energy: -1.572 local terms energy: -335.725722 where: bonds (distance) C4'-P energy: -67.522 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -71.876 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -100.352 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1262.731454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.731454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.923238 (E_RNA) where: Base-Base interactions energy: -913.282 where: short stacking energy: -395.421 Base-Backbone interact. energy: -0.416 local terms energy: -351.225391 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -80.325 flat angles P-C4'-P energy: -58.705 tors. eta vs tors. theta energy: -110.104 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1134.812546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.812546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.195654 (E_RNA) where: Base-Base interactions energy: -824.570 where: short stacking energy: -319.244 Base-Backbone interact. energy: 0.687 local terms energy: -314.312299 where: bonds (distance) C4'-P energy: -60.753 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -64.819 flat angles P-C4'-P energy: -47.217 tors. eta vs tors. theta energy: -83.775 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1604.921477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.921477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.940647 (E_RNA) where: Base-Base interactions energy: -1137.394 where: short stacking energy: -495.755 Base-Backbone interact. energy: -1.234 local terms energy: -467.312557 where: bonds (distance) C4'-P energy: -84.195 bonds (distance) P-C4' energy: -79.852 flat angles C4'-P-C4' energy: -92.529 flat angles P-C4'-P energy: -65.508 tors. eta vs tors. theta energy: -145.229 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1576.187689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.187689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.172248 (E_RNA) where: Base-Base interactions energy: -1112.369 where: short stacking energy: -500.838 Base-Backbone interact. energy: -0.292 local terms energy: -464.510377 where: bonds (distance) C4'-P energy: -70.918 bonds (distance) P-C4' energy: -83.261 flat angles C4'-P-C4' energy: -100.089 flat angles P-C4'-P energy: -60.520 tors. eta vs tors. theta energy: -149.722 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1569.240588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.240588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.330988 (E_RNA) where: Base-Base interactions energy: -1109.228 where: short stacking energy: -491.443 Base-Backbone interact. energy: -0.722 local terms energy: -460.381466 where: bonds (distance) C4'-P energy: -79.820 bonds (distance) P-C4' energy: -79.460 flat angles C4'-P-C4' energy: -94.031 flat angles P-C4'-P energy: -58.494 tors. eta vs tors. theta energy: -148.575 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1508.614122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.614122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.628684 (E_RNA) where: Base-Base interactions energy: -1084.695 where: short stacking energy: -486.529 Base-Backbone interact. energy: 0.032 local terms energy: -424.965405 where: bonds (distance) C4'-P energy: -77.778 bonds (distance) P-C4' energy: -65.767 flat angles C4'-P-C4' energy: -93.580 flat angles P-C4'-P energy: -52.410 tors. eta vs tors. theta energy: -135.431 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1490.919156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.919156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.764155 (E_RNA) where: Base-Base interactions energy: -1051.809 where: short stacking energy: -457.814 Base-Backbone interact. energy: -1.550 local terms energy: -439.404956 where: bonds (distance) C4'-P energy: -78.737 bonds (distance) P-C4' energy: -78.098 flat angles C4'-P-C4' energy: -90.455 flat angles P-C4'-P energy: -54.891 tors. eta vs tors. theta energy: -137.224 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1393.857159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.857159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.131193 (E_RNA) where: Base-Base interactions energy: -984.012 where: short stacking energy: -430.127 Base-Backbone interact. energy: -0.537 local terms energy: -410.582318 where: bonds (distance) C4'-P energy: -61.148 bonds (distance) P-C4' energy: -74.877 flat angles C4'-P-C4' energy: -86.441 flat angles P-C4'-P energy: -63.177 tors. eta vs tors. theta energy: -124.940 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1427.734407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.734407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.046584 (E_RNA) where: Base-Base interactions energy: -1014.599 where: short stacking energy: -445.155 Base-Backbone interact. energy: -1.223 local terms energy: -413.223910 where: bonds (distance) C4'-P energy: -75.876 bonds (distance) P-C4' energy: -64.582 flat angles C4'-P-C4' energy: -82.331 flat angles P-C4'-P energy: -59.810 tors. eta vs tors. theta energy: -130.624 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1245.532597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.532597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.219294 (E_RNA) where: Base-Base interactions energy: -888.915 where: short stacking energy: -366.597 Base-Backbone interact. energy: 2.209 local terms energy: -359.513581 where: bonds (distance) C4'-P energy: -58.344 bonds (distance) P-C4' energy: -66.367 flat angles C4'-P-C4' energy: -72.738 flat angles P-C4'-P energy: -52.887 tors. eta vs tors. theta energy: -109.178 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1165.616879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.616879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.727924 (E_RNA) where: Base-Base interactions energy: -827.033 where: short stacking energy: -337.925 Base-Backbone interact. energy: 0.008 local terms energy: -341.702681 where: bonds (distance) C4'-P energy: -65.809 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -86.739 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -98.600 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1164.842331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.842331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.005734 (E_RNA) where: Base-Base interactions energy: -831.898 where: short stacking energy: -344.247 Base-Backbone interact. energy: 1.234 local terms energy: -338.342067 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -82.258 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -94.014 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1615.329157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.329157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.961222 (E_RNA) where: Base-Base interactions energy: -1147.196 where: short stacking energy: -493.831 Base-Backbone interact. energy: -0.860 local terms energy: -467.904738 where: bonds (distance) C4'-P energy: -83.086 bonds (distance) P-C4' energy: -70.996 flat angles C4'-P-C4' energy: -96.853 flat angles P-C4'-P energy: -69.568 tors. eta vs tors. theta energy: -147.401 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1574.342844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.342844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.117402 (E_RNA) where: Base-Base interactions energy: -1124.448 where: short stacking energy: -497.762 Base-Backbone interact. energy: -0.313 local terms energy: -451.356082 where: bonds (distance) C4'-P energy: -72.434 bonds (distance) P-C4' energy: -77.463 flat angles C4'-P-C4' energy: -89.350 flat angles P-C4'-P energy: -67.791 tors. eta vs tors. theta energy: -144.320 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1571.913914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.913914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.441543 (E_RNA) where: Base-Base interactions energy: -1123.228 where: short stacking energy: -483.272 Base-Backbone interact. energy: 1.094 local terms energy: -451.307458 where: bonds (distance) C4'-P energy: -80.712 bonds (distance) P-C4' energy: -68.824 flat angles C4'-P-C4' energy: -89.964 flat angles P-C4'-P energy: -65.279 tors. eta vs tors. theta energy: -146.527 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1502.703402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.703402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.861941 (E_RNA) where: Base-Base interactions energy: -1071.789 where: short stacking energy: -446.454 Base-Backbone interact. energy: -0.302 local terms energy: -431.771077 where: bonds (distance) C4'-P energy: -64.332 bonds (distance) P-C4' energy: -71.270 flat angles C4'-P-C4' energy: -86.052 flat angles P-C4'-P energy: -69.508 tors. eta vs tors. theta energy: -140.609 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1455.922586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.922586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.200776 (E_RNA) where: Base-Base interactions energy: -1027.967 where: short stacking energy: -456.332 Base-Backbone interact. energy: -0.967 local terms energy: -430.266385 where: bonds (distance) C4'-P energy: -75.690 bonds (distance) P-C4' energy: -69.168 flat angles C4'-P-C4' energy: -87.979 flat angles P-C4'-P energy: -57.831 tors. eta vs tors. theta energy: -139.599 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1381.209651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.209651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.564775 (E_RNA) where: Base-Base interactions energy: -973.070 where: short stacking energy: -420.068 Base-Backbone interact. energy: -1.182 local terms energy: -407.312410 where: bonds (distance) C4'-P energy: -73.206 bonds (distance) P-C4' energy: -70.804 flat angles C4'-P-C4' energy: -88.263 flat angles P-C4'-P energy: -53.722 tors. eta vs tors. theta energy: -121.317 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1384.892273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.892273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.970745 (E_RNA) where: Base-Base interactions energy: -978.996 where: short stacking energy: -418.568 Base-Backbone interact. energy: -0.687 local terms energy: -406.288577 where: bonds (distance) C4'-P energy: -71.634 bonds (distance) P-C4' energy: -79.332 flat angles C4'-P-C4' energy: -84.327 flat angles P-C4'-P energy: -46.052 tors. eta vs tors. theta energy: -124.943 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1241.174189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.174189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.806007 (E_RNA) where: Base-Base interactions energy: -881.453 where: short stacking energy: -380.910 Base-Backbone interact. energy: -1.494 local terms energy: -358.859229 where: bonds (distance) C4'-P energy: -63.002 bonds (distance) P-C4' energy: -68.431 flat angles C4'-P-C4' energy: -77.204 flat angles P-C4'-P energy: -43.727 tors. eta vs tors. theta energy: -106.496 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1127.632775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.632775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.109449 (E_RNA) where: Base-Base interactions energy: -816.244 where: short stacking energy: -316.332 Base-Backbone interact. energy: -2.425 local terms energy: -311.440546 where: bonds (distance) C4'-P energy: -58.753 bonds (distance) P-C4' energy: -65.048 flat angles C4'-P-C4' energy: -71.660 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -84.292 Dist. restrs. and SS energy: 2.477 (S_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: 400 Temperature: 1.350000 Total energy: -1191.910939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.910939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.288675 (E_RNA) where: Base-Base interactions energy: -841.078 where: short stacking energy: -360.319 Base-Backbone interact. energy: -1.007 local terms energy: -352.204498 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -77.903 flat angles C4'-P-C4' energy: -64.407 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -106.396 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1602.657791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.657791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.698196 (E_RNA) where: Base-Base interactions energy: -1132.502 where: short stacking energy: -482.821 Base-Backbone interact. energy: -2.014 local terms energy: -470.182583 where: bonds (distance) C4'-P energy: -82.356 bonds (distance) P-C4' energy: -79.897 flat angles C4'-P-C4' energy: -95.316 flat angles P-C4'-P energy: -67.231 tors. eta vs tors. theta energy: -145.384 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1574.434679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.434679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.879819 (E_RNA) where: Base-Base interactions energy: -1110.032 where: short stacking energy: -476.511 Base-Backbone interact. energy: -1.572 local terms energy: -464.275822 where: bonds (distance) C4'-P energy: -74.611 bonds (distance) P-C4' energy: -88.293 flat angles C4'-P-C4' energy: -86.418 flat angles P-C4'-P energy: -62.272 tors. eta vs tors. theta energy: -152.681 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1565.532134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.532134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.080539 (E_RNA) where: Base-Base interactions energy: -1096.241 where: short stacking energy: -463.863 Base-Backbone interact. energy: 0.678 local terms energy: -471.517733 where: bonds (distance) C4'-P energy: -88.877 bonds (distance) P-C4' energy: -81.259 flat angles C4'-P-C4' energy: -87.312 flat angles P-C4'-P energy: -64.693 tors. eta vs tors. theta energy: -149.376 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1517.409155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.409155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.769930 (E_RNA) where: Base-Base interactions energy: -1066.580 where: short stacking energy: -453.226 Base-Backbone interact. energy: -0.977 local terms energy: -450.212885 where: bonds (distance) C4'-P energy: -77.293 bonds (distance) P-C4' energy: -74.343 flat angles C4'-P-C4' energy: -97.598 flat angles P-C4'-P energy: -64.612 tors. eta vs tors. theta energy: -136.366 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1444.129727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.129727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.240486 (E_RNA) where: Base-Base interactions energy: -1012.817 where: short stacking energy: -427.337 Base-Backbone interact. energy: -1.611 local terms energy: -430.812573 where: bonds (distance) C4'-P energy: -80.806 bonds (distance) P-C4' energy: -75.007 flat angles C4'-P-C4' energy: -82.622 flat angles P-C4'-P energy: -61.421 tors. eta vs tors. theta energy: -130.956 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1383.741662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.741662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.052283 (E_RNA) where: Base-Base interactions energy: -985.545 where: short stacking energy: -442.096 Base-Backbone interact. energy: -1.187 local terms energy: -398.320746 where: bonds (distance) C4'-P energy: -65.154 bonds (distance) P-C4' energy: -64.186 flat angles C4'-P-C4' energy: -90.543 flat angles P-C4'-P energy: -53.787 tors. eta vs tors. theta energy: -124.651 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1336.934249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.934249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.860169 (E_RNA) where: Base-Base interactions energy: -952.271 where: short stacking energy: -397.430 Base-Backbone interact. energy: 0.871 local terms energy: -386.459942 where: bonds (distance) C4'-P energy: -67.683 bonds (distance) P-C4' energy: -64.064 flat angles C4'-P-C4' energy: -81.219 flat angles P-C4'-P energy: -45.673 tors. eta vs tors. theta energy: -127.821 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1217.935168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.935168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.949675 (E_RNA) where: Base-Base interactions energy: -856.028 where: short stacking energy: -361.115 Base-Backbone interact. energy: -1.740 local terms energy: -362.181744 where: bonds (distance) C4'-P energy: -69.309 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -85.839 flat angles P-C4'-P energy: -51.564 tors. eta vs tors. theta energy: -104.602 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1143.597626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.597626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.934834 (E_RNA) where: Base-Base interactions energy: -803.652 where: short stacking energy: -354.565 Base-Backbone interact. energy: 0.922 local terms energy: -342.204304 where: bonds (distance) C4'-P energy: -70.609 bonds (distance) P-C4' energy: -60.657 flat angles C4'-P-C4' energy: -68.508 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -93.391 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1200.738668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.738668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.710096 (E_RNA) where: Base-Base interactions energy: -848.470 where: short stacking energy: -357.087 Base-Backbone interact. energy: -0.605 local terms energy: -354.634730 where: bonds (distance) C4'-P energy: -61.321 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -75.163 flat angles P-C4'-P energy: -55.455 tors. eta vs tors. theta energy: -101.015 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1598.298737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.298737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.752558 (E_RNA) where: Base-Base interactions energy: -1123.558 where: short stacking energy: -494.069 Base-Backbone interact. energy: -0.669 local terms energy: -475.525556 where: bonds (distance) C4'-P energy: -82.524 bonds (distance) P-C4' energy: -89.526 flat angles C4'-P-C4' energy: -87.717 flat angles P-C4'-P energy: -67.411 tors. eta vs tors. theta energy: -148.347 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1556.267074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.267074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.283460 (E_RNA) where: Base-Base interactions energy: -1119.745 where: short stacking energy: -482.414 Base-Backbone interact. energy: -0.658 local terms energy: -437.880833 where: bonds (distance) C4'-P energy: -71.745 bonds (distance) P-C4' energy: -72.738 flat angles C4'-P-C4' energy: -83.033 flat angles P-C4'-P energy: -68.896 tors. eta vs tors. theta energy: -141.469 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1556.903173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.903173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.506747 (E_RNA) where: Base-Base interactions energy: -1113.962 where: short stacking energy: -489.206 Base-Backbone interact. energy: 1.199 local terms energy: -445.743501 where: bonds (distance) C4'-P energy: -75.932 bonds (distance) P-C4' energy: -75.943 flat angles C4'-P-C4' energy: -91.794 flat angles P-C4'-P energy: -56.162 tors. eta vs tors. theta energy: -145.912 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1487.484254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.484254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.704721 (E_RNA) where: Base-Base interactions energy: -1057.308 where: short stacking energy: -455.198 Base-Backbone interact. energy: -0.653 local terms energy: -430.744313 where: bonds (distance) C4'-P energy: -73.470 bonds (distance) P-C4' energy: -70.040 flat angles C4'-P-C4' energy: -93.144 flat angles P-C4'-P energy: -58.611 tors. eta vs tors. theta energy: -135.479 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1419.945322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.945322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.809617 (E_RNA) where: Base-Base interactions energy: -1023.562 where: short stacking energy: -450.510 Base-Backbone interact. energy: -0.745 local terms energy: -396.502700 where: bonds (distance) C4'-P energy: -67.554 bonds (distance) P-C4' energy: -63.459 flat angles C4'-P-C4' energy: -88.356 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -129.235 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1417.516892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.516892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.764330 (E_RNA) where: Base-Base interactions energy: -1013.858 where: short stacking energy: -430.470 Base-Backbone interact. energy: 1.058 local terms energy: -406.964912 where: bonds (distance) C4'-P energy: -62.850 bonds (distance) P-C4' energy: -67.139 flat angles C4'-P-C4' energy: -84.044 flat angles P-C4'-P energy: -63.730 tors. eta vs tors. theta energy: -129.203 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1296.601877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.601877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.220649 (E_RNA) where: Base-Base interactions energy: -937.875 where: short stacking energy: -390.311 Base-Backbone interact. energy: -0.183 local terms energy: -359.162315 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -65.534 flat angles C4'-P-C4' energy: -81.703 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -113.808 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1243.522542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.522542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.376799 (E_RNA) where: Base-Base interactions energy: -882.458 where: short stacking energy: -360.773 Base-Backbone interact. energy: 0.085 local terms energy: -363.003340 where: bonds (distance) C4'-P energy: -57.220 bonds (distance) P-C4' energy: -68.035 flat angles C4'-P-C4' energy: -82.282 flat angles P-C4'-P energy: -50.162 tors. eta vs tors. theta energy: -105.304 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1243.186909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.186909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.126884 (E_RNA) where: Base-Base interactions energy: -896.297 where: short stacking energy: -358.770 Base-Backbone interact. energy: -1.246 local terms energy: -347.584428 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -70.061 flat angles C4'-P-C4' energy: -71.787 flat angles P-C4'-P energy: -54.214 tors. eta vs tors. theta energy: -105.660 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1158.484352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.484352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.103507 (E_RNA) where: Base-Base interactions energy: -821.966 where: short stacking energy: -367.912 Base-Backbone interact. energy: 1.501 local terms energy: -339.638257 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -64.794 flat angles C4'-P-C4' energy: -69.452 flat angles P-C4'-P energy: -55.303 tors. eta vs tors. theta energy: -93.013 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1613.480511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.480511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.542220 (E_RNA) where: Base-Base interactions energy: -1152.013 where: short stacking energy: -500.076 Base-Backbone interact. energy: -1.063 local terms energy: -461.466745 where: bonds (distance) C4'-P energy: -74.979 bonds (distance) P-C4' energy: -69.538 flat angles C4'-P-C4' energy: -98.346 flat angles P-C4'-P energy: -72.724 tors. eta vs tors. theta energy: -145.879 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1577.723114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.723114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.500536 (E_RNA) where: Base-Base interactions energy: -1120.851 where: short stacking energy: -481.044 Base-Backbone interact. energy: 0.259 local terms energy: -457.909113 where: bonds (distance) C4'-P energy: -77.852 bonds (distance) P-C4' energy: -74.752 flat angles C4'-P-C4' energy: -99.491 flat angles P-C4'-P energy: -59.407 tors. eta vs tors. theta energy: -146.408 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1543.959543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.959543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.429617 (E_RNA) where: Base-Base interactions energy: -1082.351 where: short stacking energy: -475.007 Base-Backbone interact. energy: -1.181 local terms energy: -461.897289 where: bonds (distance) C4'-P energy: -71.413 bonds (distance) P-C4' energy: -82.588 flat angles C4'-P-C4' energy: -91.164 flat angles P-C4'-P energy: -69.637 tors. eta vs tors. theta energy: -147.095 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1481.174661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.174661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.470283 (E_RNA) where: Base-Base interactions energy: -1049.508 where: short stacking energy: -468.465 Base-Backbone interact. energy: -1.230 local terms energy: -431.732741 where: bonds (distance) C4'-P energy: -72.157 bonds (distance) P-C4' energy: -69.927 flat angles C4'-P-C4' energy: -96.524 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -139.068 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1414.459619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.459619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.528796 (E_RNA) where: Base-Base interactions energy: -1003.557 where: short stacking energy: -428.927 Base-Backbone interact. energy: -1.211 local terms energy: -410.760711 where: bonds (distance) C4'-P energy: -68.186 bonds (distance) P-C4' energy: -92.752 flat angles C4'-P-C4' energy: -79.976 flat angles P-C4'-P energy: -45.273 tors. eta vs tors. theta energy: -124.574 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1360.767047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.767047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.007977 (E_RNA) where: Base-Base interactions energy: -971.880 where: short stacking energy: -394.677 Base-Backbone interact. energy: -1.048 local terms energy: -393.079323 where: bonds (distance) C4'-P energy: -68.013 bonds (distance) P-C4' energy: -63.421 flat angles C4'-P-C4' energy: -89.987 flat angles P-C4'-P energy: -49.483 tors. eta vs tors. theta energy: -122.175 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1393.406794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.406794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.631323 (E_RNA) where: Base-Base interactions energy: -995.621 where: short stacking energy: -412.608 Base-Backbone interact. energy: -1.622 local terms energy: -397.388732 where: bonds (distance) C4'-P energy: -59.582 bonds (distance) P-C4' energy: -71.351 flat angles C4'-P-C4' energy: -86.677 flat angles P-C4'-P energy: -58.752 tors. eta vs tors. theta energy: -121.026 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1247.154329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.154329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.415305 (E_RNA) where: Base-Base interactions energy: -891.403 where: short stacking energy: -368.469 Base-Backbone interact. energy: -1.157 local terms energy: -355.855511 where: bonds (distance) C4'-P energy: -59.916 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -85.685 flat angles P-C4'-P energy: -44.773 tors. eta vs tors. theta energy: -107.125 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1208.976676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.976676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.458981 (E_RNA) where: Base-Base interactions energy: -855.329 where: short stacking energy: -366.937 Base-Backbone interact. energy: 3.300 local terms energy: -358.429482 where: bonds (distance) C4'-P energy: -67.786 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -82.384 flat angles P-C4'-P energy: -55.603 tors. eta vs tors. theta energy: -102.072 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1106.512894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.512894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.979137 (E_RNA) where: Base-Base interactions energy: -780.433 where: short stacking energy: -312.724 Base-Backbone interact. energy: -1.424 local terms energy: -326.121846 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -60.471 flat angles C4'-P-C4' energy: -75.441 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -92.655 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1617.410958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.410958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.245969 (E_RNA) where: Base-Base interactions energy: -1135.280 where: short stacking energy: -494.253 Base-Backbone interact. energy: -0.862 local terms energy: -482.104302 where: bonds (distance) C4'-P energy: -80.576 bonds (distance) P-C4' energy: -88.179 flat angles C4'-P-C4' energy: -97.156 flat angles P-C4'-P energy: -67.360 tors. eta vs tors. theta energy: -148.833 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1557.067085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.067085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.693657 (E_RNA) where: Base-Base interactions energy: -1105.765 where: short stacking energy: -482.525 Base-Backbone interact. energy: -1.430 local terms energy: -451.498655 where: bonds (distance) C4'-P energy: -75.508 bonds (distance) P-C4' energy: -79.397 flat angles C4'-P-C4' energy: -87.987 flat angles P-C4'-P energy: -61.214 tors. eta vs tors. theta energy: -147.393 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1548.864956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.864956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.371445 (E_RNA) where: Base-Base interactions energy: -1101.908 where: short stacking energy: -488.376 Base-Backbone interact. energy: -0.577 local terms energy: -447.887214 where: bonds (distance) C4'-P energy: -71.636 bonds (distance) P-C4' energy: -76.599 flat angles C4'-P-C4' energy: -91.495 flat angles P-C4'-P energy: -66.924 tors. eta vs tors. theta energy: -141.233 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1503.002406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.002406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.751260 (E_RNA) where: Base-Base interactions energy: -1072.878 where: short stacking energy: -477.195 Base-Backbone interact. energy: -0.229 local terms energy: -431.644017 where: bonds (distance) C4'-P energy: -72.845 bonds (distance) P-C4' energy: -68.609 flat angles C4'-P-C4' energy: -84.675 flat angles P-C4'-P energy: -60.450 tors. eta vs tors. theta energy: -145.065 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1413.745776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.745776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.297874 (E_RNA) where: Base-Base interactions energy: -1001.225 where: short stacking energy: -432.084 Base-Backbone interact. energy: -0.720 local terms energy: -417.352787 where: bonds (distance) C4'-P energy: -68.508 bonds (distance) P-C4' energy: -69.015 flat angles C4'-P-C4' energy: -97.463 flat angles P-C4'-P energy: -55.362 tors. eta vs tors. theta energy: -127.005 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1396.637178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.637178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.694024 (E_RNA) where: Base-Base interactions energy: -970.879 where: short stacking energy: -431.043 Base-Backbone interact. energy: -0.324 local terms energy: -426.490838 where: bonds (distance) C4'-P energy: -73.133 bonds (distance) P-C4' energy: -75.214 flat angles C4'-P-C4' energy: -93.143 flat angles P-C4'-P energy: -55.171 tors. eta vs tors. theta energy: -129.829 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1380.512582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.512582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.981491 (E_RNA) where: Base-Base interactions energy: -984.895 where: short stacking energy: -410.092 Base-Backbone interact. energy: -0.089 local terms energy: -396.996992 where: bonds (distance) C4'-P energy: -72.442 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -84.097 flat angles P-C4'-P energy: -54.711 tors. eta vs tors. theta energy: -130.531 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1241.160266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.160266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.959334 (E_RNA) where: Base-Base interactions energy: -892.781 where: short stacking energy: -367.136 Base-Backbone interact. energy: 4.535 local terms energy: -354.713320 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -73.560 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -49.226 tors. eta vs tors. theta energy: -97.251 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1186.956985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.956985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.183249 (E_RNA) where: Base-Base interactions energy: -842.778 where: short stacking energy: -372.012 Base-Backbone interact. energy: -0.452 local terms energy: -344.952907 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -61.569 flat angles C4'-P-C4' energy: -84.827 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -106.039 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1148.175903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.175903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.158401 (E_RNA) where: Base-Base interactions energy: -837.852 where: short stacking energy: -371.057 Base-Backbone interact. energy: -0.493 local terms energy: -311.813057 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -61.620 flat angles C4'-P-C4' energy: -68.798 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -89.722 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1595.992440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.992440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.400830 (E_RNA) where: Base-Base interactions energy: -1137.621 where: short stacking energy: -497.574 Base-Backbone interact. energy: -0.500 local terms energy: -458.278906 where: bonds (distance) C4'-P energy: -76.780 bonds (distance) P-C4' energy: -73.739 flat angles C4'-P-C4' energy: -95.136 flat angles P-C4'-P energy: -62.572 tors. eta vs tors. theta energy: -150.052 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1561.118896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.118896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.169573 (E_RNA) where: Base-Base interactions energy: -1101.448 where: short stacking energy: -478.002 Base-Backbone interact. energy: -0.692 local terms energy: -461.029433 where: bonds (distance) C4'-P energy: -78.538 bonds (distance) P-C4' energy: -80.843 flat angles C4'-P-C4' energy: -90.768 flat angles P-C4'-P energy: -66.662 tors. eta vs tors. theta energy: -144.217 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1548.690301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.690301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.056280 (E_RNA) where: Base-Base interactions energy: -1109.548 where: short stacking energy: -463.298 Base-Backbone interact. energy: -1.528 local terms energy: -438.979652 where: bonds (distance) C4'-P energy: -68.590 bonds (distance) P-C4' energy: -75.148 flat angles C4'-P-C4' energy: -92.996 flat angles P-C4'-P energy: -58.249 tors. eta vs tors. theta energy: -143.997 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1489.150318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.150318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.391543 (E_RNA) where: Base-Base interactions energy: -1072.547 where: short stacking energy: -446.685 Base-Backbone interact. energy: -0.863 local terms energy: -417.981686 where: bonds (distance) C4'-P energy: -71.643 bonds (distance) P-C4' energy: -73.635 flat angles C4'-P-C4' energy: -86.887 flat angles P-C4'-P energy: -55.939 tors. eta vs tors. theta energy: -129.878 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1421.154775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.154775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.794174 (E_RNA) where: Base-Base interactions energy: -1001.204 where: short stacking energy: -444.272 Base-Backbone interact. energy: -0.914 local terms energy: -423.676276 where: bonds (distance) C4'-P energy: -70.308 bonds (distance) P-C4' energy: -77.508 flat angles C4'-P-C4' energy: -99.017 flat angles P-C4'-P energy: -52.654 tors. eta vs tors. theta energy: -124.188 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1409.570104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.570104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.275647 (E_RNA) where: Base-Base interactions energy: -1014.473 where: short stacking energy: -436.802 Base-Backbone interact. energy: -1.166 local terms energy: -396.636421 where: bonds (distance) C4'-P energy: -60.652 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -84.416 flat angles P-C4'-P energy: -63.888 tors. eta vs tors. theta energy: -133.516 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1336.148627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.148627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.236455 (E_RNA) where: Base-Base interactions energy: -932.068 where: short stacking energy: -425.767 Base-Backbone interact. energy: -1.061 local terms energy: -405.107232 where: bonds (distance) C4'-P energy: -70.403 bonds (distance) P-C4' energy: -67.295 flat angles C4'-P-C4' energy: -85.718 flat angles P-C4'-P energy: -64.921 tors. eta vs tors. theta energy: -116.770 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1195.720211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.720211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.612688 (E_RNA) where: Base-Base interactions energy: -835.116 where: short stacking energy: -359.268 Base-Backbone interact. energy: 0.421 local terms energy: -361.918002 where: bonds (distance) C4'-P energy: -55.048 bonds (distance) P-C4' energy: -77.343 flat angles C4'-P-C4' energy: -82.423 flat angles P-C4'-P energy: -48.895 tors. eta vs tors. theta energy: -98.209 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1233.033356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.033356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.809309 (E_RNA) where: Base-Base interactions energy: -882.098 where: short stacking energy: -377.649 Base-Backbone interact. energy: -0.759 local terms energy: -351.952075 where: bonds (distance) C4'-P energy: -66.376 bonds (distance) P-C4' energy: -65.891 flat angles C4'-P-C4' energy: -72.195 flat angles P-C4'-P energy: -44.414 tors. eta vs tors. theta energy: -103.076 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1141.683352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.683352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.861085 (E_RNA) where: Base-Base interactions energy: -795.344 where: short stacking energy: -350.710 Base-Backbone interact. energy: 1.813 local terms energy: -349.329949 where: bonds (distance) C4'-P energy: -67.217 bonds (distance) P-C4' energy: -70.108 flat angles C4'-P-C4' energy: -68.828 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -99.350 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1604.408167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.408167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.575903 (E_RNA) where: Base-Base interactions energy: -1122.095 where: short stacking energy: -498.560 Base-Backbone interact. energy: -1.805 local terms energy: -481.676086 where: bonds (distance) C4'-P energy: -74.544 bonds (distance) P-C4' energy: -86.188 flat angles C4'-P-C4' energy: -99.516 flat angles P-C4'-P energy: -69.639 tors. eta vs tors. theta energy: -151.790 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1591.652499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.652499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.211357 (E_RNA) where: Base-Base interactions energy: -1118.078 where: short stacking energy: -499.410 Base-Backbone interact. energy: -0.991 local terms energy: -474.142995 where: bonds (distance) C4'-P energy: -73.050 bonds (distance) P-C4' energy: -91.220 flat angles C4'-P-C4' energy: -95.677 flat angles P-C4'-P energy: -66.766 tors. eta vs tors. theta energy: -147.430 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1534.679754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.679754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.986352 (E_RNA) where: Base-Base interactions energy: -1078.274 where: short stacking energy: -466.152 Base-Backbone interact. energy: -1.139 local terms energy: -456.573178 where: bonds (distance) C4'-P energy: -76.584 bonds (distance) P-C4' energy: -85.640 flat angles C4'-P-C4' energy: -92.145 flat angles P-C4'-P energy: -60.509 tors. eta vs tors. theta energy: -141.694 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1499.484517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.484517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.791295 (E_RNA) where: Base-Base interactions energy: -1049.975 where: short stacking energy: -448.310 Base-Backbone interact. energy: -1.952 local terms energy: -449.864351 where: bonds (distance) C4'-P energy: -73.227 bonds (distance) P-C4' energy: -86.191 flat angles C4'-P-C4' energy: -87.011 flat angles P-C4'-P energy: -68.041 tors. eta vs tors. theta energy: -135.394 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1423.940937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.940937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.651764 (E_RNA) where: Base-Base interactions energy: -1004.593 where: short stacking energy: -441.276 Base-Backbone interact. energy: -1.110 local terms energy: -419.948790 where: bonds (distance) C4'-P energy: -77.169 bonds (distance) P-C4' energy: -61.628 flat angles C4'-P-C4' energy: -86.753 flat angles P-C4'-P energy: -61.029 tors. eta vs tors. theta energy: -133.371 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1377.574066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.574066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.115199 (E_RNA) where: Base-Base interactions energy: -989.047 where: short stacking energy: -416.991 Base-Backbone interact. energy: -1.125 local terms energy: -393.943442 where: bonds (distance) C4'-P energy: -68.878 bonds (distance) P-C4' energy: -60.979 flat angles C4'-P-C4' energy: -82.150 flat angles P-C4'-P energy: -52.393 tors. eta vs tors. theta energy: -129.543 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1357.876407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.876407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.345395 (E_RNA) where: Base-Base interactions energy: -975.008 where: short stacking energy: -423.210 Base-Backbone interact. energy: -1.083 local terms energy: -383.254707 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -68.588 flat angles C4'-P-C4' energy: -87.999 flat angles P-C4'-P energy: -55.038 tors. eta vs tors. theta energy: -124.898 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1168.418003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.418003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.008099 (E_RNA) where: Base-Base interactions energy: -848.313 where: short stacking energy: -371.861 Base-Backbone interact. energy: -0.666 local terms energy: -320.029974 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -69.678 flat angles P-C4'-P energy: -55.213 tors. eta vs tors. theta energy: -100.509 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1199.294174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.294174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.936370 (E_RNA) where: Base-Base interactions energy: -839.926 where: short stacking energy: -359.550 Base-Backbone interact. energy: -0.520 local terms energy: -360.490295 where: bonds (distance) C4'-P energy: -61.996 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -63.346 tors. eta vs tors. theta energy: -109.766 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1227.078035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.078035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.392804 (E_RNA) where: Base-Base interactions energy: -869.738 where: short stacking energy: -363.699 Base-Backbone interact. energy: -2.128 local terms energy: -356.526739 where: bonds (distance) C4'-P energy: -64.378 bonds (distance) P-C4' energy: -61.963 flat angles C4'-P-C4' energy: -74.688 flat angles P-C4'-P energy: -50.576 tors. eta vs tors. theta energy: -104.921 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1597.397103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.397103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.036041 (E_RNA) where: Base-Base interactions energy: -1128.300 where: short stacking energy: -481.985 Base-Backbone interact. energy: -0.701 local terms energy: -470.035094 where: bonds (distance) C4'-P energy: -82.961 bonds (distance) P-C4' energy: -81.990 flat angles C4'-P-C4' energy: -93.080 flat angles P-C4'-P energy: -67.889 tors. eta vs tors. theta energy: -144.115 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1574.328436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.328436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.241411 (E_RNA) where: Base-Base interactions energy: -1123.566 where: short stacking energy: -501.607 Base-Backbone interact. energy: -1.692 local terms energy: -449.983382 where: bonds (distance) C4'-P energy: -78.037 bonds (distance) P-C4' energy: -72.304 flat angles C4'-P-C4' energy: -97.081 flat angles P-C4'-P energy: -54.810 tors. eta vs tors. theta energy: -147.752 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1512.239374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.239374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.751281 (E_RNA) where: Base-Base interactions energy: -1072.394 where: short stacking energy: -467.466 Base-Backbone interact. energy: -2.585 local terms energy: -438.772431 where: bonds (distance) C4'-P energy: -74.261 bonds (distance) P-C4' energy: -73.892 flat angles C4'-P-C4' energy: -92.600 flat angles P-C4'-P energy: -61.756 tors. eta vs tors. theta energy: -136.263 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1500.728159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.728159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.730314 (E_RNA) where: Base-Base interactions energy: -1066.193 where: short stacking energy: -459.577 Base-Backbone interact. energy: -0.674 local terms energy: -436.864138 where: bonds (distance) C4'-P energy: -72.298 bonds (distance) P-C4' energy: -75.401 flat angles C4'-P-C4' energy: -89.166 flat angles P-C4'-P energy: -58.500 tors. eta vs tors. theta energy: -141.499 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1433.880758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.880758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.589133 (E_RNA) where: Base-Base interactions energy: -1010.825 where: short stacking energy: -434.533 Base-Backbone interact. energy: 0.147 local terms energy: -424.911019 where: bonds (distance) C4'-P energy: -79.314 bonds (distance) P-C4' energy: -62.904 flat angles C4'-P-C4' energy: -86.689 flat angles P-C4'-P energy: -65.921 tors. eta vs tors. theta energy: -130.082 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1370.878410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.878410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.508796 (E_RNA) where: Base-Base interactions energy: -990.956 where: short stacking energy: -412.923 Base-Backbone interact. energy: -0.214 local terms energy: -382.338857 where: bonds (distance) C4'-P energy: -61.585 bonds (distance) P-C4' energy: -65.889 flat angles C4'-P-C4' energy: -79.436 flat angles P-C4'-P energy: -53.405 tors. eta vs tors. theta energy: -122.023 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1340.382976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.382976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.497173 (E_RNA) where: Base-Base interactions energy: -953.089 where: short stacking energy: -430.615 Base-Backbone interact. energy: -1.015 local terms energy: -389.393649 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -95.959 flat angles P-C4'-P energy: -60.603 tors. eta vs tors. theta energy: -119.508 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1211.402536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.402536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.805683 (E_RNA) where: Base-Base interactions energy: -871.012 where: short stacking energy: -343.183 Base-Backbone interact. energy: 1.348 local terms energy: -345.142467 where: bonds (distance) C4'-P energy: -63.569 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -80.884 flat angles P-C4'-P energy: -52.040 tors. eta vs tors. theta energy: -90.074 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1181.530484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.530484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.835686 (E_RNA) where: Base-Base interactions energy: -836.656 where: short stacking energy: -365.094 Base-Backbone interact. energy: -1.830 local terms energy: -344.349364 where: bonds (distance) C4'-P energy: -55.599 bonds (distance) P-C4' energy: -64.404 flat angles C4'-P-C4' energy: -82.192 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -101.428 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1164.493861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.493861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.644781 (E_RNA) where: Base-Base interactions energy: -848.221 where: short stacking energy: -343.903 Base-Backbone interact. energy: -0.177 local terms energy: -319.246812 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -74.584 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -93.963 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1609.775824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.775824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.561330 (E_RNA) where: Base-Base interactions energy: -1147.710 where: short stacking energy: -501.926 Base-Backbone interact. energy: -0.310 local terms energy: -463.541977 where: bonds (distance) C4'-P energy: -77.110 bonds (distance) P-C4' energy: -82.092 flat angles C4'-P-C4' energy: -91.818 flat angles P-C4'-P energy: -64.166 tors. eta vs tors. theta energy: -148.355 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1580.990404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.990404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.127590 (E_RNA) where: Base-Base interactions energy: -1121.499 where: short stacking energy: -484.679 Base-Backbone interact. energy: -1.253 local terms energy: -459.375550 where: bonds (distance) C4'-P energy: -72.002 bonds (distance) P-C4' energy: -76.595 flat angles C4'-P-C4' energy: -92.770 flat angles P-C4'-P energy: -71.398 tors. eta vs tors. theta energy: -146.610 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1550.787369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.787369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.545672 (E_RNA) where: Base-Base interactions energy: -1085.833 where: short stacking energy: -475.811 Base-Backbone interact. energy: -1.270 local terms energy: -464.442005 where: bonds (distance) C4'-P energy: -81.575 bonds (distance) P-C4' energy: -86.809 flat angles C4'-P-C4' energy: -94.042 flat angles P-C4'-P energy: -58.752 tors. eta vs tors. theta energy: -143.264 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1522.225548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.225548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.486515 (E_RNA) where: Base-Base interactions energy: -1077.589 where: short stacking energy: -463.555 Base-Backbone interact. energy: -0.240 local terms energy: -445.657066 where: bonds (distance) C4'-P energy: -81.142 bonds (distance) P-C4' energy: -74.556 flat angles C4'-P-C4' energy: -92.083 flat angles P-C4'-P energy: -63.800 tors. eta vs tors. theta energy: -134.076 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1455.245116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.245116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.233043 (E_RNA) where: Base-Base interactions energy: -1056.353 where: short stacking energy: -446.801 Base-Backbone interact. energy: -0.282 local terms energy: -400.597604 where: bonds (distance) C4'-P energy: -71.828 bonds (distance) P-C4' energy: -62.484 flat angles C4'-P-C4' energy: -89.367 flat angles P-C4'-P energy: -49.381 tors. eta vs tors. theta energy: -127.539 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1394.621799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.621799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.774285 (E_RNA) where: Base-Base interactions energy: -974.889 where: short stacking energy: -433.704 Base-Backbone interact. energy: -0.751 local terms energy: -420.134489 where: bonds (distance) C4'-P energy: -67.834 bonds (distance) P-C4' energy: -73.483 flat angles C4'-P-C4' energy: -80.718 flat angles P-C4'-P energy: -61.848 tors. eta vs tors. theta energy: -136.252 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1354.723795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.723795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.665723 (E_RNA) where: Base-Base interactions energy: -966.021 where: short stacking energy: -409.821 Base-Backbone interact. energy: -1.931 local terms energy: -388.714347 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -78.523 flat angles C4'-P-C4' energy: -85.181 flat angles P-C4'-P energy: -49.331 tors. eta vs tors. theta energy: -123.888 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1228.064288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.064288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.062712 (E_RNA) where: Base-Base interactions energy: -857.923 where: short stacking energy: -353.485 Base-Backbone interact. energy: -1.571 local terms energy: -369.569547 where: bonds (distance) C4'-P energy: -66.771 bonds (distance) P-C4' energy: -74.076 flat angles C4'-P-C4' energy: -81.554 flat angles P-C4'-P energy: -50.618 tors. eta vs tors. theta energy: -96.551 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1172.089271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.089271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.725770 (E_RNA) where: Base-Base interactions energy: -861.669 where: short stacking energy: -369.261 Base-Backbone interact. energy: -0.522 local terms energy: -311.534761 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -64.602 flat angles P-C4'-P energy: -42.735 tors. eta vs tors. theta energy: -102.021 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1160.653886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.653886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.658150 (E_RNA) where: Base-Base interactions energy: -811.373 where: short stacking energy: -345.964 Base-Backbone interact. energy: -1.510 local terms energy: -349.774435 where: bonds (distance) C4'-P energy: -64.035 bonds (distance) P-C4' energy: -75.336 flat angles C4'-P-C4' energy: -78.296 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -87.576 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1601.929168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.929168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.996078 (E_RNA) where: Base-Base interactions energy: -1136.977 where: short stacking energy: -487.429 Base-Backbone interact. energy: -1.868 local terms energy: -465.150768 where: bonds (distance) C4'-P energy: -76.390 bonds (distance) P-C4' energy: -73.623 flat angles C4'-P-C4' energy: -99.367 flat angles P-C4'-P energy: -63.633 tors. eta vs tors. theta energy: -152.137 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1567.038960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.038960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.650184 (E_RNA) where: Base-Base interactions energy: -1120.632 where: short stacking energy: -496.078 Base-Backbone interact. energy: -0.634 local terms energy: -447.384432 where: bonds (distance) C4'-P energy: -80.410 bonds (distance) P-C4' energy: -74.800 flat angles C4'-P-C4' energy: -88.268 flat angles P-C4'-P energy: -57.176 tors. eta vs tors. theta energy: -146.730 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1565.612118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.612118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.957088 (E_RNA) where: Base-Base interactions energy: -1109.478 where: short stacking energy: -492.521 Base-Backbone interact. energy: -0.990 local terms energy: -456.489198 where: bonds (distance) C4'-P energy: -73.095 bonds (distance) P-C4' energy: -77.013 flat angles C4'-P-C4' energy: -91.704 flat angles P-C4'-P energy: -65.684 tors. eta vs tors. theta energy: -148.993 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1518.112232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.112232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.568825 (E_RNA) where: Base-Base interactions energy: -1079.633 where: short stacking energy: -473.863 Base-Backbone interact. energy: -2.184 local terms energy: -438.751325 where: bonds (distance) C4'-P energy: -70.947 bonds (distance) P-C4' energy: -77.095 flat angles C4'-P-C4' energy: -83.431 flat angles P-C4'-P energy: -61.009 tors. eta vs tors. theta energy: -146.270 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1454.158061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.158061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.803907 (E_RNA) where: Base-Base interactions energy: -1053.588 where: short stacking energy: -454.706 Base-Backbone interact. energy: -1.765 local terms energy: -399.451728 where: bonds (distance) C4'-P energy: -63.081 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -72.831 flat angles P-C4'-P energy: -57.347 tors. eta vs tors. theta energy: -136.335 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1405.172293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.172293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.972370 (E_RNA) where: Base-Base interactions energy: -1004.316 where: short stacking energy: -445.459 Base-Backbone interact. energy: -0.762 local terms energy: -400.894030 where: bonds (distance) C4'-P energy: -66.809 bonds (distance) P-C4' energy: -69.896 flat angles C4'-P-C4' energy: -84.836 flat angles P-C4'-P energy: -44.588 tors. eta vs tors. theta energy: -134.765 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1345.098415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.098415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.175286 (E_RNA) where: Base-Base interactions energy: -950.933 where: short stacking energy: -414.539 Base-Backbone interact. energy: 0.352 local terms energy: -395.594743 where: bonds (distance) C4'-P energy: -77.043 bonds (distance) P-C4' energy: -64.214 flat angles C4'-P-C4' energy: -83.767 flat angles P-C4'-P energy: -49.459 tors. eta vs tors. theta energy: -121.112 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1252.559788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.559788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.567959 (E_RNA) where: Base-Base interactions energy: -881.509 where: short stacking energy: -372.749 Base-Backbone interact. energy: 0.335 local terms energy: -372.394084 where: bonds (distance) C4'-P energy: -68.236 bonds (distance) P-C4' energy: -77.427 flat angles C4'-P-C4' energy: -78.764 flat angles P-C4'-P energy: -54.435 tors. eta vs tors. theta energy: -93.531 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1125.278053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.278053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.212592 (E_RNA) where: Base-Base interactions energy: -775.301 where: short stacking energy: -327.336 Base-Backbone interact. energy: -1.044 local terms energy: -349.867656 where: bonds (distance) C4'-P energy: -62.313 bonds (distance) P-C4' energy: -68.200 flat angles C4'-P-C4' energy: -79.878 flat angles P-C4'-P energy: -55.558 tors. eta vs tors. theta energy: -83.919 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1095.870010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.870010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.072435 (E_RNA) where: Base-Base interactions energy: -772.514 where: short stacking energy: -326.901 Base-Backbone interact. energy: 3.144 local terms energy: -327.703120 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -60.272 flat angles C4'-P-C4' energy: -70.810 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -100.019 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1606.090902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.090902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.885914 (E_RNA) where: Base-Base interactions energy: -1123.422 where: short stacking energy: -499.285 Base-Backbone interact. energy: -0.310 local terms energy: -484.154074 where: bonds (distance) C4'-P energy: -76.371 bonds (distance) P-C4' energy: -83.695 flat angles C4'-P-C4' energy: -105.436 flat angles P-C4'-P energy: -67.519 tors. eta vs tors. theta energy: -151.133 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1569.848564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.848564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.641004 (E_RNA) where: Base-Base interactions energy: -1098.282 where: short stacking energy: -486.881 Base-Backbone interact. energy: -1.270 local terms energy: -472.089568 where: bonds (distance) C4'-P energy: -76.658 bonds (distance) P-C4' energy: -82.796 flat angles C4'-P-C4' energy: -91.590 flat angles P-C4'-P energy: -72.063 tors. eta vs tors. theta energy: -148.982 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1558.265959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.265959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.872700 (E_RNA) where: Base-Base interactions energy: -1108.991 where: short stacking energy: -491.908 Base-Backbone interact. energy: -0.969 local terms energy: -449.912857 where: bonds (distance) C4'-P energy: -76.184 bonds (distance) P-C4' energy: -76.043 flat angles C4'-P-C4' energy: -87.591 flat angles P-C4'-P energy: -61.035 tors. eta vs tors. theta energy: -149.059 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1519.380637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.380637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.192860 (E_RNA) where: Base-Base interactions energy: -1082.244 where: short stacking energy: -475.427 Base-Backbone interact. energy: -1.057 local terms energy: -436.892385 where: bonds (distance) C4'-P energy: -75.131 bonds (distance) P-C4' energy: -68.899 flat angles C4'-P-C4' energy: -95.626 flat angles P-C4'-P energy: -54.585 tors. eta vs tors. theta energy: -142.651 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1477.632877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.632877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.070772 (E_RNA) where: Base-Base interactions energy: -1044.656 where: short stacking energy: -438.960 Base-Backbone interact. energy: -1.128 local terms energy: -433.286483 where: bonds (distance) C4'-P energy: -72.549 bonds (distance) P-C4' energy: -77.759 flat angles C4'-P-C4' energy: -78.003 flat angles P-C4'-P energy: -67.697 tors. eta vs tors. theta energy: -137.278 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1401.334430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.334430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.227190 (E_RNA) where: Base-Base interactions energy: -984.641 where: short stacking energy: -426.455 Base-Backbone interact. energy: 1.174 local terms energy: -419.760189 where: bonds (distance) C4'-P energy: -71.773 bonds (distance) P-C4' energy: -70.529 flat angles C4'-P-C4' energy: -89.213 flat angles P-C4'-P energy: -62.821 tors. eta vs tors. theta energy: -125.424 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1381.585411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.585411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.189926 (E_RNA) where: Base-Base interactions energy: -982.571 where: short stacking energy: -428.867 Base-Backbone interact. energy: -0.271 local terms energy: -400.347839 where: bonds (distance) C4'-P energy: -59.952 bonds (distance) P-C4' energy: -63.843 flat angles C4'-P-C4' energy: -77.849 flat angles P-C4'-P energy: -60.949 tors. eta vs tors. theta energy: -137.755 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1246.714207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.714207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.578931 (E_RNA) where: Base-Base interactions energy: -912.520 where: short stacking energy: -371.314 Base-Backbone interact. energy: -3.091 local terms energy: -332.967911 where: bonds (distance) C4'-P energy: -54.679 bonds (distance) P-C4' energy: -65.573 flat angles C4'-P-C4' energy: -78.328 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -91.298 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1142.464581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.464581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.664929 (E_RNA) where: Base-Base interactions energy: -809.005 where: short stacking energy: -343.814 Base-Backbone interact. energy: 1.211 local terms energy: -335.871366 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -70.310 flat angles C4'-P-C4' energy: -71.074 flat angles P-C4'-P energy: -48.945 tors. eta vs tors. theta energy: -88.684 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1139.588758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.588758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.842535 (E_RNA) where: Base-Base interactions energy: -789.945 where: short stacking energy: -329.870 Base-Backbone interact. energy: -0.430 local terms energy: -350.467957 where: bonds (distance) C4'-P energy: -64.785 bonds (distance) P-C4' energy: -71.454 flat angles C4'-P-C4' energy: -74.472 flat angles P-C4'-P energy: -48.814 tors. eta vs tors. theta energy: -90.943 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1601.725544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.725544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.254162 (E_RNA) where: Base-Base interactions energy: -1118.521 where: short stacking energy: -493.890 Base-Backbone interact. energy: -1.529 local terms energy: -483.204434 where: bonds (distance) C4'-P energy: -86.829 bonds (distance) P-C4' energy: -86.124 flat angles C4'-P-C4' energy: -92.310 flat angles P-C4'-P energy: -69.046 tors. eta vs tors. theta energy: -148.896 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1565.083186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.083186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.447576 (E_RNA) where: Base-Base interactions energy: -1112.074 where: short stacking energy: -473.563 Base-Backbone interact. energy: -0.534 local terms energy: -454.839782 where: bonds (distance) C4'-P energy: -72.930 bonds (distance) P-C4' energy: -84.705 flat angles C4'-P-C4' energy: -95.241 flat angles P-C4'-P energy: -59.267 tors. eta vs tors. theta energy: -142.696 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1534.965720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.965720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.355142 (E_RNA) where: Base-Base interactions energy: -1079.127 where: short stacking energy: -473.392 Base-Backbone interact. energy: -0.610 local terms energy: -456.618011 where: bonds (distance) C4'-P energy: -76.398 bonds (distance) P-C4' energy: -72.699 flat angles C4'-P-C4' energy: -99.583 flat angles P-C4'-P energy: -60.396 tors. eta vs tors. theta energy: -147.542 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1530.642482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.642482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.829927 (E_RNA) where: Base-Base interactions energy: -1078.353 where: short stacking energy: -478.133 Base-Backbone interact. energy: -0.389 local terms energy: -453.087315 where: bonds (distance) C4'-P energy: -77.302 bonds (distance) P-C4' energy: -72.413 flat angles C4'-P-C4' energy: -96.387 flat angles P-C4'-P energy: -57.470 tors. eta vs tors. theta energy: -149.515 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1447.128280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.128280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.684905 (E_RNA) where: Base-Base interactions energy: -1048.313 where: short stacking energy: -461.866 Base-Backbone interact. energy: -1.394 local terms energy: -398.977892 where: bonds (distance) C4'-P energy: -62.373 bonds (distance) P-C4' energy: -62.711 flat angles C4'-P-C4' energy: -87.046 flat angles P-C4'-P energy: -50.749 tors. eta vs tors. theta energy: -136.099 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1435.275562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.275562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.737278 (E_RNA) where: Base-Base interactions energy: -1030.767 where: short stacking energy: -464.498 Base-Backbone interact. energy: -0.909 local terms energy: -406.061742 where: bonds (distance) C4'-P energy: -60.527 bonds (distance) P-C4' energy: -67.368 flat angles C4'-P-C4' energy: -74.955 flat angles P-C4'-P energy: -64.906 tors. eta vs tors. theta energy: -138.306 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1341.572327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.572327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.151019 (E_RNA) where: Base-Base interactions energy: -956.091 where: short stacking energy: -412.498 Base-Backbone interact. energy: -1.869 local terms energy: -384.191578 where: bonds (distance) C4'-P energy: -62.730 bonds (distance) P-C4' energy: -69.075 flat angles C4'-P-C4' energy: -78.843 flat angles P-C4'-P energy: -54.976 tors. eta vs tors. theta energy: -118.568 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1262.747007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.747007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.746528 (E_RNA) where: Base-Base interactions energy: -938.774 where: short stacking energy: -374.170 Base-Backbone interact. energy: -1.904 local terms energy: -324.068490 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -65.174 flat angles P-C4'-P energy: -53.033 tors. eta vs tors. theta energy: -90.984 Dist. restrs. and SS energy: 2.000 (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: 411 Temperature: 1.300000 Total energy: -1149.072463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.072463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.193500 (E_RNA) where: Base-Base interactions energy: -813.228 where: short stacking energy: -334.730 Base-Backbone interact. energy: 0.574 local terms energy: -337.540337 where: bonds (distance) C4'-P energy: -65.293 bonds (distance) P-C4' energy: -65.352 flat angles C4'-P-C4' energy: -82.993 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -88.111 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1082.602510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.602510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.558291 (E_RNA) where: Base-Base interactions energy: -743.841 where: short stacking energy: -323.488 Base-Backbone interact. energy: -1.022 local terms energy: -338.696006 where: bonds (distance) C4'-P energy: -74.102 bonds (distance) P-C4' energy: -63.714 flat angles C4'-P-C4' energy: -67.973 flat angles P-C4'-P energy: -44.497 tors. eta vs tors. theta energy: -88.410 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1605.600459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.600459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.942058 (E_RNA) where: Base-Base interactions energy: -1140.369 where: short stacking energy: -502.583 Base-Backbone interact. energy: -1.929 local terms energy: -464.644174 where: bonds (distance) C4'-P energy: -69.803 bonds (distance) P-C4' energy: -78.335 flat angles C4'-P-C4' energy: -96.718 flat angles P-C4'-P energy: -69.459 tors. eta vs tors. theta energy: -150.331 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1579.843656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.843656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.905299 (E_RNA) where: Base-Base interactions energy: -1104.075 where: short stacking energy: -491.129 Base-Backbone interact. energy: -0.847 local terms energy: -475.983790 where: bonds (distance) C4'-P energy: -85.940 bonds (distance) P-C4' energy: -83.334 flat angles C4'-P-C4' energy: -96.569 flat angles P-C4'-P energy: -62.871 tors. eta vs tors. theta energy: -147.270 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1545.356629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.356629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.776027 (E_RNA) where: Base-Base interactions energy: -1103.588 where: short stacking energy: -475.736 Base-Backbone interact. energy: -0.112 local terms energy: -443.075265 where: bonds (distance) C4'-P energy: -79.552 bonds (distance) P-C4' energy: -66.844 flat angles C4'-P-C4' energy: -92.404 flat angles P-C4'-P energy: -67.414 tors. eta vs tors. theta energy: -136.861 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1524.947484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.947484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.528878 (E_RNA) where: Base-Base interactions energy: -1095.462 where: short stacking energy: -477.787 Base-Backbone interact. energy: -0.608 local terms energy: -429.457955 where: bonds (distance) C4'-P energy: -68.949 bonds (distance) P-C4' energy: -76.143 flat angles C4'-P-C4' energy: -89.092 flat angles P-C4'-P energy: -56.552 tors. eta vs tors. theta energy: -138.721 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1470.090693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.090693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.302347 (E_RNA) where: Base-Base interactions energy: -1035.101 where: short stacking energy: -446.094 Base-Backbone interact. energy: -2.326 local terms energy: -433.875547 where: bonds (distance) C4'-P energy: -77.169 bonds (distance) P-C4' energy: -61.657 flat angles C4'-P-C4' energy: -91.735 flat angles P-C4'-P energy: -69.302 tors. eta vs tors. theta energy: -134.013 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1381.954960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.954960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.770828 (E_RNA) where: Base-Base interactions energy: -999.191 where: short stacking energy: -429.790 Base-Backbone interact. energy: -1.773 local terms energy: -382.806817 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -70.317 flat angles C4'-P-C4' energy: -69.319 flat angles P-C4'-P energy: -54.609 tors. eta vs tors. theta energy: -134.333 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1337.472608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.472608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.176773 (E_RNA) where: Base-Base interactions energy: -963.638 where: short stacking energy: -409.959 Base-Backbone interact. energy: -0.188 local terms energy: -374.350740 where: bonds (distance) C4'-P energy: -57.758 bonds (distance) P-C4' energy: -70.939 flat angles C4'-P-C4' energy: -82.632 flat angles P-C4'-P energy: -51.842 tors. eta vs tors. theta energy: -111.180 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1216.043706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.043706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.400758 (E_RNA) where: Base-Base interactions energy: -858.393 where: short stacking energy: -353.238 Base-Backbone interact. energy: 0.002 local terms energy: -360.009153 where: bonds (distance) C4'-P energy: -61.824 bonds (distance) P-C4' energy: -65.807 flat angles C4'-P-C4' energy: -72.990 flat angles P-C4'-P energy: -61.060 tors. eta vs tors. theta energy: -98.329 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1095.420875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.420875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.748339 (E_RNA) where: Base-Base interactions energy: -776.735 where: short stacking energy: -312.848 Base-Backbone interact. energy: -1.524 local terms energy: -318.490084 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -66.355 flat angles C4'-P-C4' energy: -92.252 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -72.287 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1122.474773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.474773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.802096 (E_RNA) where: Base-Base interactions energy: -800.430 where: short stacking energy: -338.450 Base-Backbone interact. energy: 1.788 local terms energy: -325.160859 where: bonds (distance) C4'-P energy: -64.004 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -76.342 flat angles P-C4'-P energy: -41.459 tors. eta vs tors. theta energy: -86.483 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1591.980944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.980944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.707331 (E_RNA) where: Base-Base interactions energy: -1133.703 where: short stacking energy: -487.129 Base-Backbone interact. energy: -1.020 local terms energy: -457.984363 where: bonds (distance) C4'-P energy: -75.478 bonds (distance) P-C4' energy: -74.166 flat angles C4'-P-C4' energy: -102.128 flat angles P-C4'-P energy: -59.871 tors. eta vs tors. theta energy: -146.341 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1584.493703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.493703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.601068 (E_RNA) where: Base-Base interactions energy: -1121.138 where: short stacking energy: -495.303 Base-Backbone interact. energy: -0.709 local terms energy: -463.754013 where: bonds (distance) C4'-P energy: -76.766 bonds (distance) P-C4' energy: -81.645 flat angles C4'-P-C4' energy: -92.087 flat angles P-C4'-P energy: -61.736 tors. eta vs tors. theta energy: -151.520 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1518.876057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.876057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.798566 (E_RNA) where: Base-Base interactions energy: -1084.447 where: short stacking energy: -474.351 Base-Backbone interact. energy: -0.163 local terms energy: -437.188149 where: bonds (distance) C4'-P energy: -74.186 bonds (distance) P-C4' energy: -78.983 flat angles C4'-P-C4' energy: -85.562 flat angles P-C4'-P energy: -62.475 tors. eta vs tors. theta energy: -135.983 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1527.296204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.296204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.946327 (E_RNA) where: Base-Base interactions energy: -1079.420 where: short stacking energy: -469.009 Base-Backbone interact. energy: -0.505 local terms energy: -449.021723 where: bonds (distance) C4'-P energy: -73.393 bonds (distance) P-C4' energy: -80.177 flat angles C4'-P-C4' energy: -88.685 flat angles P-C4'-P energy: -58.561 tors. eta vs tors. theta energy: -148.206 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1464.813121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.813121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.978010 (E_RNA) where: Base-Base interactions energy: -1044.729 where: short stacking energy: -447.055 Base-Backbone interact. energy: 0.096 local terms energy: -422.344984 where: bonds (distance) C4'-P energy: -75.380 bonds (distance) P-C4' energy: -68.194 flat angles C4'-P-C4' energy: -84.084 flat angles P-C4'-P energy: -60.764 tors. eta vs tors. theta energy: -133.923 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1462.083616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.083616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.708761 (E_RNA) where: Base-Base interactions energy: -1048.868 where: short stacking energy: -466.858 Base-Backbone interact. energy: -0.396 local terms energy: -415.445050 where: bonds (distance) C4'-P energy: -69.438 bonds (distance) P-C4' energy: -65.250 flat angles C4'-P-C4' energy: -86.529 flat angles P-C4'-P energy: -54.469 tors. eta vs tors. theta energy: -139.758 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1338.285311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.285311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.989476 (E_RNA) where: Base-Base interactions energy: -964.244 where: short stacking energy: -410.351 Base-Backbone interact. energy: -0.189 local terms energy: -374.557117 where: bonds (distance) C4'-P energy: -57.696 bonds (distance) P-C4' energy: -71.196 flat angles C4'-P-C4' energy: -81.892 flat angles P-C4'-P energy: -52.414 tors. eta vs tors. theta energy: -111.359 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1220.030280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.030280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.539456 (E_RNA) where: Base-Base interactions energy: -859.077 where: short stacking energy: -365.557 Base-Backbone interact. energy: -0.589 local terms energy: -361.873474 where: bonds (distance) C4'-P energy: -67.134 bonds (distance) P-C4' energy: -72.168 flat angles C4'-P-C4' energy: -73.435 flat angles P-C4'-P energy: -55.027 tors. eta vs tors. theta energy: -94.110 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1122.924494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.924494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.960014 (E_RNA) where: Base-Base interactions energy: -798.412 where: short stacking energy: -332.745 Base-Backbone interact. energy: -2.288 local terms energy: -323.260048 where: bonds (distance) C4'-P energy: -56.213 bonds (distance) P-C4' energy: -68.361 flat angles C4'-P-C4' energy: -76.440 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -89.520 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1133.406956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.406956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.600120 (E_RNA) where: Base-Base interactions energy: -799.803 where: short stacking energy: -332.147 Base-Backbone interact. energy: 0.249 local terms energy: -335.046819 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -64.739 flat angles C4'-P-C4' energy: -66.672 flat angles P-C4'-P energy: -53.687 tors. eta vs tors. theta energy: -88.551 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1611.269771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.269771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.961437 (E_RNA) where: Base-Base interactions energy: -1136.918 where: short stacking energy: -503.828 Base-Backbone interact. energy: -0.411 local terms energy: -474.632076 where: bonds (distance) C4'-P energy: -75.650 bonds (distance) P-C4' energy: -79.570 flat angles C4'-P-C4' energy: -106.163 flat angles P-C4'-P energy: -65.659 tors. eta vs tors. theta energy: -147.590 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1576.805377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.805377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.939130 (E_RNA) where: Base-Base interactions energy: -1122.145 where: short stacking energy: -494.346 Base-Backbone interact. energy: 1.748 local terms energy: -457.541911 where: bonds (distance) C4'-P energy: -70.051 bonds (distance) P-C4' energy: -77.208 flat angles C4'-P-C4' energy: -96.150 flat angles P-C4'-P energy: -68.428 tors. eta vs tors. theta energy: -145.706 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1538.661800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.661800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.556947 (E_RNA) where: Base-Base interactions energy: -1078.385 where: short stacking energy: -466.959 Base-Backbone interact. energy: -0.084 local terms energy: -462.088034 where: bonds (distance) C4'-P energy: -75.293 bonds (distance) P-C4' energy: -80.318 flat angles C4'-P-C4' energy: -93.571 flat angles P-C4'-P energy: -71.053 tors. eta vs tors. theta energy: -141.853 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1480.482395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.482395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.584735 (E_RNA) where: Base-Base interactions energy: -1062.886 where: short stacking energy: -454.217 Base-Backbone interact. energy: -0.713 local terms energy: -418.985542 where: bonds (distance) C4'-P energy: -70.360 bonds (distance) P-C4' energy: -69.071 flat angles C4'-P-C4' energy: -83.079 flat angles P-C4'-P energy: -60.643 tors. eta vs tors. theta energy: -135.832 Dist. restrs. and SS energy: 2.102 (S_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: 414 Temperature: 1.100000 Total energy: -1493.318095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.318095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.810251 (E_RNA) where: Base-Base interactions energy: -1071.163 where: short stacking energy: -453.808 Base-Backbone interact. energy: -0.894 local terms energy: -422.753894 where: bonds (distance) C4'-P energy: -69.481 bonds (distance) P-C4' energy: -76.657 flat angles C4'-P-C4' energy: -80.702 flat angles P-C4'-P energy: -57.274 tors. eta vs tors. theta energy: -138.640 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1429.054814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.054814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.632117 (E_RNA) where: Base-Base interactions energy: -1012.791 where: short stacking energy: -429.589 Base-Backbone interact. energy: -0.693 local terms energy: -418.147916 where: bonds (distance) C4'-P energy: -71.401 bonds (distance) P-C4' energy: -78.618 flat angles C4'-P-C4' energy: -85.289 flat angles P-C4'-P energy: -55.057 tors. eta vs tors. theta energy: -127.782 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1349.876390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.876390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.929755 (E_RNA) where: Base-Base interactions energy: -962.762 where: short stacking energy: -400.261 Base-Backbone interact. energy: -1.987 local terms energy: -386.180064 where: bonds (distance) C4'-P energy: -57.000 bonds (distance) P-C4' energy: -65.171 flat angles C4'-P-C4' energy: -89.285 flat angles P-C4'-P energy: -60.696 tors. eta vs tors. theta energy: -114.028 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1190.864032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.864032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.446076 (E_RNA) where: Base-Base interactions energy: -847.380 where: short stacking energy: -364.423 Base-Backbone interact. energy: -0.279 local terms energy: -344.787073 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -86.037 flat angles P-C4'-P energy: -51.993 tors. eta vs tors. theta energy: -97.159 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1184.912969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.912969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.848218 (E_RNA) where: Base-Base interactions energy: -849.169 where: short stacking energy: -346.381 Base-Backbone interact. energy: 2.621 local terms energy: -339.300048 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -65.162 flat angles C4'-P-C4' energy: -73.786 flat angles P-C4'-P energy: -58.878 tors. eta vs tors. theta energy: -86.077 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1072.073779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.073779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.050152 (E_RNA) where: Base-Base interactions energy: -741.143 where: short stacking energy: -310.780 Base-Backbone interact. energy: -0.607 local terms energy: -332.299932 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -80.734 flat angles C4'-P-C4' energy: -69.946 flat angles P-C4'-P energy: -49.682 tors. eta vs tors. theta energy: -79.318 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1624.834102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.834102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.703091 (E_RNA) where: Base-Base interactions energy: -1152.048 where: short stacking energy: -512.671 Base-Backbone interact. energy: 0.106 local terms energy: -473.761606 where: bonds (distance) C4'-P energy: -77.656 bonds (distance) P-C4' energy: -81.547 flat angles C4'-P-C4' energy: -98.517 flat angles P-C4'-P energy: -66.619 tors. eta vs tors. theta energy: -149.422 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1576.909460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.909460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.391220 (E_RNA) where: Base-Base interactions energy: -1122.880 where: short stacking energy: -478.774 Base-Backbone interact. energy: 1.400 local terms energy: -455.911188 where: bonds (distance) C4'-P energy: -84.967 bonds (distance) P-C4' energy: -67.544 flat angles C4'-P-C4' energy: -91.452 flat angles P-C4'-P energy: -62.789 tors. eta vs tors. theta energy: -149.158 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1547.206256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.206256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.216598 (E_RNA) where: Base-Base interactions energy: -1098.538 where: short stacking energy: -485.730 Base-Backbone interact. energy: -1.812 local terms energy: -448.866279 where: bonds (distance) C4'-P energy: -63.823 bonds (distance) P-C4' energy: -76.828 flat angles C4'-P-C4' energy: -92.911 flat angles P-C4'-P energy: -68.642 tors. eta vs tors. theta energy: -146.662 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1510.799257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.799257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.662212 (E_RNA) where: Base-Base interactions energy: -1083.717 where: short stacking energy: -465.941 Base-Backbone interact. energy: -1.992 local terms energy: -425.953230 where: bonds (distance) C4'-P energy: -60.108 bonds (distance) P-C4' energy: -72.878 flat angles C4'-P-C4' energy: -93.392 flat angles P-C4'-P energy: -58.885 tors. eta vs tors. theta energy: -140.690 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1459.556191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.556191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.777847 (E_RNA) where: Base-Base interactions energy: -1025.587 where: short stacking energy: -438.582 Base-Backbone interact. energy: -1.113 local terms energy: -434.077535 where: bonds (distance) C4'-P energy: -75.131 bonds (distance) P-C4' energy: -80.529 flat angles C4'-P-C4' energy: -85.658 flat angles P-C4'-P energy: -61.116 tors. eta vs tors. theta energy: -131.643 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1434.978628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.978628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.599493 (E_RNA) where: Base-Base interactions energy: -1032.438 where: short stacking energy: -444.088 Base-Backbone interact. energy: -1.165 local terms energy: -402.996542 where: bonds (distance) C4'-P energy: -62.862 bonds (distance) P-C4' energy: -65.515 flat angles C4'-P-C4' energy: -85.311 flat angles P-C4'-P energy: -62.057 tors. eta vs tors. theta energy: -127.251 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1354.160279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.160279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.569845 (E_RNA) where: Base-Base interactions energy: -971.186 where: short stacking energy: -415.715 Base-Backbone interact. energy: -0.624 local terms energy: -383.759842 where: bonds (distance) C4'-P energy: -57.649 bonds (distance) P-C4' energy: -74.046 flat angles C4'-P-C4' energy: -75.112 flat angles P-C4'-P energy: -53.449 tors. eta vs tors. theta energy: -123.504 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1197.883235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.883235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.498940 (E_RNA) where: Base-Base interactions energy: -883.475 where: short stacking energy: -341.456 Base-Backbone interact. energy: -2.606 local terms energy: -312.418639 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -62.158 flat angles C4'-P-C4' energy: -61.977 flat angles P-C4'-P energy: -47.349 tors. eta vs tors. theta energy: -82.813 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1137.259921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.259921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.046515 (E_RNA) where: Base-Base interactions energy: -804.225 where: short stacking energy: -326.019 Base-Backbone interact. energy: 0.656 local terms energy: -335.477822 where: bonds (distance) C4'-P energy: -73.703 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -82.170 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -82.634 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1110.340968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.340968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.015552 (E_RNA) where: Base-Base interactions energy: -766.270 where: short stacking energy: -318.561 Base-Backbone interact. energy: -1.161 local terms energy: -344.584329 where: bonds (distance) C4'-P energy: -64.835 bonds (distance) P-C4' energy: -61.730 flat angles C4'-P-C4' energy: -70.407 flat angles P-C4'-P energy: -55.253 tors. eta vs tors. theta energy: -92.360 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1597.770681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.770681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.599151 (E_RNA) where: Base-Base interactions energy: -1138.422 where: short stacking energy: -496.861 Base-Backbone interact. energy: -0.844 local terms energy: -460.333404 where: bonds (distance) C4'-P energy: -81.430 bonds (distance) P-C4' energy: -82.310 flat angles C4'-P-C4' energy: -89.605 flat angles P-C4'-P energy: -61.214 tors. eta vs tors. theta energy: -145.774 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1584.273466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.273466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.979840 (E_RNA) where: Base-Base interactions energy: -1125.701 where: short stacking energy: -486.511 Base-Backbone interact. energy: -2.539 local terms energy: -456.739576 where: bonds (distance) C4'-P energy: -81.748 bonds (distance) P-C4' energy: -71.580 flat angles C4'-P-C4' energy: -89.234 flat angles P-C4'-P energy: -68.010 tors. eta vs tors. theta energy: -146.167 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1541.212641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.212641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.994124 (E_RNA) where: Base-Base interactions energy: -1099.355 where: short stacking energy: -483.010 Base-Backbone interact. energy: 1.061 local terms energy: -445.700399 where: bonds (distance) C4'-P energy: -68.813 bonds (distance) P-C4' energy: -78.504 flat angles C4'-P-C4' energy: -97.298 flat angles P-C4'-P energy: -52.015 tors. eta vs tors. theta energy: -149.069 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1512.863680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.863680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.900373 (E_RNA) where: Base-Base interactions energy: -1075.392 where: short stacking energy: -476.344 Base-Backbone interact. energy: -0.537 local terms energy: -437.971435 where: bonds (distance) C4'-P energy: -79.501 bonds (distance) P-C4' energy: -68.921 flat angles C4'-P-C4' energy: -88.095 flat angles P-C4'-P energy: -57.216 tors. eta vs tors. theta energy: -144.238 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1462.288802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.288802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.249702 (E_RNA) where: Base-Base interactions energy: -1037.181 where: short stacking energy: -442.935 Base-Backbone interact. energy: -1.694 local terms energy: -425.374896 where: bonds (distance) C4'-P energy: -76.331 bonds (distance) P-C4' energy: -67.441 flat angles C4'-P-C4' energy: -88.395 flat angles P-C4'-P energy: -57.717 tors. eta vs tors. theta energy: -135.490 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1409.150355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.150355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.112001 (E_RNA) where: Base-Base interactions energy: -998.514 where: short stacking energy: -419.716 Base-Backbone interact. energy: -0.280 local terms energy: -411.317706 where: bonds (distance) C4'-P energy: -73.187 bonds (distance) P-C4' energy: -66.480 flat angles C4'-P-C4' energy: -88.304 flat angles P-C4'-P energy: -54.703 tors. eta vs tors. theta energy: -128.643 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1337.977107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.977107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.734436 (E_RNA) where: Base-Base interactions energy: -936.383 where: short stacking energy: -396.068 Base-Backbone interact. energy: -2.091 local terms energy: -400.260728 where: bonds (distance) C4'-P energy: -67.825 bonds (distance) P-C4' energy: -70.338 flat angles C4'-P-C4' energy: -87.964 flat angles P-C4'-P energy: -50.978 tors. eta vs tors. theta energy: -123.154 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1185.735218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.735218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.608754 (E_RNA) where: Base-Base interactions energy: -847.880 where: short stacking energy: -341.578 Base-Backbone interact. energy: -0.016 local terms energy: -338.712633 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -72.274 flat angles C4'-P-C4' energy: -72.287 flat angles P-C4'-P energy: -49.990 tors. eta vs tors. theta energy: -92.291 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1216.043008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.043008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.162468 (E_RNA) where: Base-Base interactions energy: -879.223 where: short stacking energy: -346.297 Base-Backbone interact. energy: -2.995 local terms energy: -335.944094 where: bonds (distance) C4'-P energy: -64.797 bonds (distance) P-C4' energy: -67.155 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -95.953 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1090.360613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.360613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.322324 (E_RNA) where: Base-Base interactions energy: -761.389 where: short stacking energy: -342.935 Base-Backbone interact. energy: -1.363 local terms energy: -330.570064 where: bonds (distance) C4'-P energy: -63.984 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -76.659 flat angles P-C4'-P energy: -50.900 tors. eta vs tors. theta energy: -85.245 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1606.061409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.061409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.920129 (E_RNA) where: Base-Base interactions energy: -1125.143 where: short stacking energy: -500.044 Base-Backbone interact. energy: -1.458 local terms energy: -481.318902 where: bonds (distance) C4'-P energy: -69.759 bonds (distance) P-C4' energy: -89.411 flat angles C4'-P-C4' energy: -102.883 flat angles P-C4'-P energy: -71.657 tors. eta vs tors. theta energy: -147.609 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1573.444742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.444742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.482670 (E_RNA) where: Base-Base interactions energy: -1122.783 where: short stacking energy: -486.668 Base-Backbone interact. energy: -0.263 local terms energy: -451.436397 where: bonds (distance) C4'-P energy: -75.437 bonds (distance) P-C4' energy: -72.606 flat angles C4'-P-C4' energy: -89.618 flat angles P-C4'-P energy: -66.842 tors. eta vs tors. theta energy: -146.933 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1514.365261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.365261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.508190 (E_RNA) where: Base-Base interactions energy: -1078.540 where: short stacking energy: -462.939 Base-Backbone interact. energy: 1.706 local terms energy: -441.673984 where: bonds (distance) C4'-P energy: -66.731 bonds (distance) P-C4' energy: -76.793 flat angles C4'-P-C4' energy: -93.809 flat angles P-C4'-P energy: -56.558 tors. eta vs tors. theta energy: -147.783 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1483.905158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.905158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.481111 (E_RNA) where: Base-Base interactions energy: -1047.820 where: short stacking energy: -453.084 Base-Backbone interact. energy: 0.805 local terms energy: -438.465552 where: bonds (distance) C4'-P energy: -74.887 bonds (distance) P-C4' energy: -72.750 flat angles C4'-P-C4' energy: -88.426 flat angles P-C4'-P energy: -67.085 tors. eta vs tors. theta energy: -135.317 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1474.494398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.494398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.135146 (E_RNA) where: Base-Base interactions energy: -1045.311 where: short stacking energy: -449.710 Base-Backbone interact. energy: -0.748 local terms energy: -429.076500 where: bonds (distance) C4'-P energy: -79.571 bonds (distance) P-C4' energy: -73.700 flat angles C4'-P-C4' energy: -80.338 flat angles P-C4'-P energy: -52.649 tors. eta vs tors. theta energy: -142.819 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1354.393916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.393916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.242592 (E_RNA) where: Base-Base interactions energy: -961.416 where: short stacking energy: -400.989 Base-Backbone interact. energy: -0.407 local terms energy: -395.419397 where: bonds (distance) C4'-P energy: -71.704 bonds (distance) P-C4' energy: -81.218 flat angles C4'-P-C4' energy: -85.718 flat angles P-C4'-P energy: -45.133 tors. eta vs tors. theta energy: -111.646 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1395.805719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.805719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.757725 (E_RNA) where: Base-Base interactions energy: -994.729 where: short stacking energy: -419.657 Base-Backbone interact. energy: -0.827 local terms energy: -402.201690 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -81.516 flat angles C4'-P-C4' energy: -79.866 flat angles P-C4'-P energy: -51.070 tors. eta vs tors. theta energy: -132.324 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1242.078100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.078100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.288501 (E_RNA) where: Base-Base interactions energy: -906.284 where: short stacking energy: -381.691 Base-Backbone interact. energy: -0.142 local terms energy: -336.862121 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -65.235 flat angles C4'-P-C4' energy: -79.927 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -99.717 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1179.885737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.885737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.640306 (E_RNA) where: Base-Base interactions energy: -827.214 where: short stacking energy: -321.356 Base-Backbone interact. energy: -1.780 local terms energy: -351.645449 where: bonds (distance) C4'-P energy: -70.245 bonds (distance) P-C4' energy: -67.521 flat angles C4'-P-C4' energy: -77.067 flat angles P-C4'-P energy: -48.124 tors. eta vs tors. theta energy: -88.689 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1075.085119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.085119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.032834 (E_RNA) where: Base-Base interactions energy: -741.742 where: short stacking energy: -322.671 Base-Backbone interact. energy: -0.422 local terms energy: -333.868797 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -76.246 flat angles P-C4'-P energy: -59.512 tors. eta vs tors. theta energy: -84.417 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1594.059418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.059418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.495936 (E_RNA) where: Base-Base interactions energy: -1127.811 where: short stacking energy: -495.349 Base-Backbone interact. energy: -0.977 local terms energy: -465.707850 where: bonds (distance) C4'-P energy: -79.609 bonds (distance) P-C4' energy: -80.126 flat angles C4'-P-C4' energy: -96.111 flat angles P-C4'-P energy: -65.062 tors. eta vs tors. theta energy: -144.801 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1579.231147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.231147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.729612 (E_RNA) where: Base-Base interactions energy: -1128.532 where: short stacking energy: -495.879 Base-Backbone interact. energy: -1.189 local terms energy: -451.008473 where: bonds (distance) C4'-P energy: -63.587 bonds (distance) P-C4' energy: -72.661 flat angles C4'-P-C4' energy: -98.027 flat angles P-C4'-P energy: -67.732 tors. eta vs tors. theta energy: -149.001 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1522.171339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.171339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.002909 (E_RNA) where: Base-Base interactions energy: -1067.896 where: short stacking energy: -472.782 Base-Backbone interact. energy: -0.481 local terms energy: -455.626325 where: bonds (distance) C4'-P energy: -75.181 bonds (distance) P-C4' energy: -70.868 flat angles C4'-P-C4' energy: -99.670 flat angles P-C4'-P energy: -70.389 tors. eta vs tors. theta energy: -139.519 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1526.715207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.715207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.469748 (E_RNA) where: Base-Base interactions energy: -1104.309 where: short stacking energy: -468.045 Base-Backbone interact. energy: -1.335 local terms energy: -421.825547 where: bonds (distance) C4'-P energy: -72.850 bonds (distance) P-C4' energy: -68.039 flat angles C4'-P-C4' energy: -87.782 flat angles P-C4'-P energy: -51.336 tors. eta vs tors. theta energy: -141.818 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1432.833440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.833440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.766829 (E_RNA) where: Base-Base interactions energy: -1016.000 where: short stacking energy: -443.060 Base-Backbone interact. energy: -1.260 local terms energy: -416.506236 where: bonds (distance) C4'-P energy: -62.701 bonds (distance) P-C4' energy: -78.078 flat angles C4'-P-C4' energy: -84.245 flat angles P-C4'-P energy: -53.710 tors. eta vs tors. theta energy: -137.772 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1374.961584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.961584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.116439 (E_RNA) where: Base-Base interactions energy: -997.447 where: short stacking energy: -414.359 Base-Backbone interact. energy: -0.899 local terms energy: -377.770939 where: bonds (distance) C4'-P energy: -62.091 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -73.275 flat angles P-C4'-P energy: -57.944 tors. eta vs tors. theta energy: -127.591 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1344.384282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.384282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.121160 (E_RNA) where: Base-Base interactions energy: -943.698 where: short stacking energy: -421.105 Base-Backbone interact. energy: -0.399 local terms energy: -401.023758 where: bonds (distance) C4'-P energy: -71.674 bonds (distance) P-C4' energy: -65.408 flat angles C4'-P-C4' energy: -82.860 flat angles P-C4'-P energy: -59.989 tors. eta vs tors. theta energy: -121.093 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1220.019952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.019952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.764027 (E_RNA) where: Base-Base interactions energy: -883.557 where: short stacking energy: -374.057 Base-Backbone interact. energy: 1.083 local terms energy: -339.289537 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -81.716 flat angles P-C4'-P energy: -61.166 tors. eta vs tors. theta energy: -89.145 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1199.186290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.186290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.602561 (E_RNA) where: Base-Base interactions energy: -853.866 where: short stacking energy: -352.183 Base-Backbone interact. energy: -1.435 local terms energy: -344.301459 where: bonds (distance) C4'-P energy: -62.863 bonds (distance) P-C4' energy: -59.892 flat angles C4'-P-C4' energy: -75.484 flat angles P-C4'-P energy: -62.022 tors. eta vs tors. theta energy: -84.041 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1066.829302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.829302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.024865 (E_RNA) where: Base-Base interactions energy: -777.385 where: short stacking energy: -316.486 Base-Backbone interact. energy: 0.715 local terms energy: -291.355395 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -77.674 flat angles P-C4'-P energy: -42.203 tors. eta vs tors. theta energy: -70.557 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1614.220512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.220512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.116362 (E_RNA) where: Base-Base interactions energy: -1128.700 where: short stacking energy: -481.061 Base-Backbone interact. energy: -0.435 local terms energy: -487.981885 where: bonds (distance) C4'-P energy: -88.215 bonds (distance) P-C4' energy: -87.387 flat angles C4'-P-C4' energy: -96.138 flat angles P-C4'-P energy: -67.251 tors. eta vs tors. theta energy: -148.992 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1567.905799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.905799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.393984 (E_RNA) where: Base-Base interactions energy: -1115.745 where: short stacking energy: -481.940 Base-Backbone interact. energy: -1.715 local terms energy: -452.933954 where: bonds (distance) C4'-P energy: -82.880 bonds (distance) P-C4' energy: -83.517 flat angles C4'-P-C4' energy: -90.931 flat angles P-C4'-P energy: -52.933 tors. eta vs tors. theta energy: -142.672 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1566.720994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.720994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.150104 (E_RNA) where: Base-Base interactions energy: -1115.949 where: short stacking energy: -490.733 Base-Backbone interact. energy: -1.348 local terms energy: -450.852498 where: bonds (distance) C4'-P energy: -70.085 bonds (distance) P-C4' energy: -76.001 flat angles C4'-P-C4' energy: -94.519 flat angles P-C4'-P energy: -60.712 tors. eta vs tors. theta energy: -149.535 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1512.044517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.044517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.612862 (E_RNA) where: Base-Base interactions energy: -1066.904 where: short stacking energy: -447.938 Base-Backbone interact. energy: -1.029 local terms energy: -445.679833 where: bonds (distance) C4'-P energy: -68.022 bonds (distance) P-C4' energy: -78.987 flat angles C4'-P-C4' energy: -90.725 flat angles P-C4'-P energy: -65.786 tors. eta vs tors. theta energy: -142.159 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1419.327690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.327690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.989165 (E_RNA) where: Base-Base interactions energy: -1000.965 where: short stacking energy: -437.085 Base-Backbone interact. energy: 1.994 local terms energy: -422.017847 where: bonds (distance) C4'-P energy: -71.912 bonds (distance) P-C4' energy: -76.993 flat angles C4'-P-C4' energy: -86.646 flat angles P-C4'-P energy: -55.848 tors. eta vs tors. theta energy: -130.619 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1364.656921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.656921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.984894 (E_RNA) where: Base-Base interactions energy: -985.745 where: short stacking energy: -442.257 Base-Backbone interact. energy: -1.397 local terms energy: -378.842492 where: bonds (distance) C4'-P energy: -53.472 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -89.600 flat angles P-C4'-P energy: -61.219 tors. eta vs tors. theta energy: -114.749 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1368.575682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.575682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.352375 (E_RNA) where: Base-Base interactions energy: -990.401 where: short stacking energy: -404.500 Base-Backbone interact. energy: -1.573 local terms energy: -379.378101 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -62.694 flat angles C4'-P-C4' energy: -87.894 flat angles P-C4'-P energy: -49.745 tors. eta vs tors. theta energy: -123.086 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1235.187796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.187796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.003354 (E_RNA) where: Base-Base interactions energy: -879.009 where: short stacking energy: -372.817 Base-Backbone interact. energy: -1.859 local terms energy: -357.135108 where: bonds (distance) C4'-P energy: -68.755 bonds (distance) P-C4' energy: -66.884 flat angles C4'-P-C4' energy: -73.534 flat angles P-C4'-P energy: -46.397 tors. eta vs tors. theta energy: -101.564 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1194.285867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.285867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.527601 (E_RNA) where: Base-Base interactions energy: -849.095 where: short stacking energy: -349.918 Base-Backbone interact. energy: -0.733 local terms energy: -345.699148 where: bonds (distance) C4'-P energy: -74.291 bonds (distance) P-C4' energy: -73.522 flat angles C4'-P-C4' energy: -72.949 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -91.233 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1083.012719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.012719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.413530 (E_RNA) where: Base-Base interactions energy: -768.951 where: short stacking energy: -322.583 Base-Backbone interact. energy: -1.885 local terms energy: -316.577580 where: bonds (distance) C4'-P energy: -57.853 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -71.070 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -85.548 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1612.652524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.652524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.491419 (E_RNA) where: Base-Base interactions energy: -1130.951 where: short stacking energy: -486.986 Base-Backbone interact. energy: -1.789 local terms energy: -480.751287 where: bonds (distance) C4'-P energy: -79.479 bonds (distance) P-C4' energy: -86.125 flat angles C4'-P-C4' energy: -101.922 flat angles P-C4'-P energy: -63.075 tors. eta vs tors. theta energy: -150.150 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1578.528298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.528298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.763026 (E_RNA) where: Base-Base interactions energy: -1128.465 where: short stacking energy: -486.698 Base-Backbone interact. energy: -0.460 local terms energy: -449.838950 where: bonds (distance) C4'-P energy: -75.366 bonds (distance) P-C4' energy: -74.871 flat angles C4'-P-C4' energy: -89.535 flat angles P-C4'-P energy: -65.067 tors. eta vs tors. theta energy: -145.001 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1560.777438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.777438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.447111 (E_RNA) where: Base-Base interactions energy: -1099.662 where: short stacking energy: -478.352 Base-Backbone interact. energy: -1.166 local terms energy: -460.619212 where: bonds (distance) C4'-P energy: -75.983 bonds (distance) P-C4' energy: -77.110 flat angles C4'-P-C4' energy: -94.106 flat angles P-C4'-P energy: -66.477 tors. eta vs tors. theta energy: -146.943 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1491.488621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.488621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.353166 (E_RNA) where: Base-Base interactions energy: -1055.017 where: short stacking energy: -444.937 Base-Backbone interact. energy: -1.413 local terms energy: -436.923148 where: bonds (distance) C4'-P energy: -68.941 bonds (distance) P-C4' energy: -76.267 flat angles C4'-P-C4' energy: -91.035 flat angles P-C4'-P energy: -60.601 tors. eta vs tors. theta energy: -140.079 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1392.596820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.596820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.276082 (E_RNA) where: Base-Base interactions energy: -967.764 where: short stacking energy: -441.847 Base-Backbone interact. energy: -0.197 local terms energy: -426.315226 where: bonds (distance) C4'-P energy: -77.593 bonds (distance) P-C4' energy: -72.707 flat angles C4'-P-C4' energy: -90.635 flat angles P-C4'-P energy: -59.124 tors. eta vs tors. theta energy: -126.256 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1376.756045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.756045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.481912 (E_RNA) where: Base-Base interactions energy: -989.581 where: short stacking energy: -426.571 Base-Backbone interact. energy: -2.365 local terms energy: -385.535988 where: bonds (distance) C4'-P energy: -60.123 bonds (distance) P-C4' energy: -68.820 flat angles C4'-P-C4' energy: -83.575 flat angles P-C4'-P energy: -57.648 tors. eta vs tors. theta energy: -115.369 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1328.794371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.794371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.298256 (E_RNA) where: Base-Base interactions energy: -961.228 where: short stacking energy: -415.065 Base-Backbone interact. energy: -1.156 local terms energy: -366.914141 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -83.987 flat angles P-C4'-P energy: -56.801 tors. eta vs tors. theta energy: -113.075 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1263.601903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.601903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.404237 (E_RNA) where: Base-Base interactions energy: -908.894 where: short stacking energy: -370.641 Base-Backbone interact. energy: -0.512 local terms energy: -354.998185 where: bonds (distance) C4'-P energy: -76.082 bonds (distance) P-C4' energy: -58.767 flat angles C4'-P-C4' energy: -77.384 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -103.885 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1245.700783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.700783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.029947 (E_RNA) where: Base-Base interactions energy: -892.793 where: short stacking energy: -371.056 Base-Backbone interact. energy: -1.501 local terms energy: -352.735693 where: bonds (distance) C4'-P energy: -60.040 bonds (distance) P-C4' energy: -65.809 flat angles C4'-P-C4' energy: -74.060 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -103.130 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1120.078361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.078361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.459677 (E_RNA) where: Base-Base interactions energy: -771.535 where: short stacking energy: -323.362 Base-Backbone interact. energy: -2.216 local terms energy: -347.709141 where: bonds (distance) C4'-P energy: -70.905 bonds (distance) P-C4' energy: -70.108 flat angles C4'-P-C4' energy: -67.409 flat angles P-C4'-P energy: -51.032 tors. eta vs tors. theta energy: -88.255 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1615.478495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.478495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.641467 (E_RNA) where: Base-Base interactions energy: -1146.827 where: short stacking energy: -510.467 Base-Backbone interact. energy: 0.311 local terms energy: -470.125696 where: bonds (distance) C4'-P energy: -84.053 bonds (distance) P-C4' energy: -79.312 flat angles C4'-P-C4' energy: -94.981 flat angles P-C4'-P energy: -60.249 tors. eta vs tors. theta energy: -151.531 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1586.641473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.641473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.544671 (E_RNA) where: Base-Base interactions energy: -1109.926 where: short stacking energy: -486.575 Base-Backbone interact. energy: 0.146 local terms energy: -477.764258 where: bonds (distance) C4'-P energy: -88.964 bonds (distance) P-C4' energy: -85.311 flat angles C4'-P-C4' energy: -91.311 flat angles P-C4'-P energy: -66.210 tors. eta vs tors. theta energy: -145.967 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1558.994340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.994340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.378650 (E_RNA) where: Base-Base interactions energy: -1106.488 where: short stacking energy: -480.884 Base-Backbone interact. energy: -0.367 local terms energy: -453.524386 where: bonds (distance) C4'-P energy: -83.538 bonds (distance) P-C4' energy: -78.899 flat angles C4'-P-C4' energy: -83.903 flat angles P-C4'-P energy: -60.719 tors. eta vs tors. theta energy: -146.466 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1516.005554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.005554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.086907 (E_RNA) where: Base-Base interactions energy: -1078.455 where: short stacking energy: -475.639 Base-Backbone interact. energy: -0.309 local terms energy: -438.323614 where: bonds (distance) C4'-P energy: -78.188 bonds (distance) P-C4' energy: -77.170 flat angles C4'-P-C4' energy: -86.106 flat angles P-C4'-P energy: -51.837 tors. eta vs tors. theta energy: -145.022 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1452.233095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.233095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.283461 (E_RNA) where: Base-Base interactions energy: -1024.068 where: short stacking energy: -451.114 Base-Backbone interact. energy: -1.455 local terms energy: -427.760528 where: bonds (distance) C4'-P energy: -74.573 bonds (distance) P-C4' energy: -58.730 flat angles C4'-P-C4' energy: -86.575 flat angles P-C4'-P energy: -69.145 tors. eta vs tors. theta energy: -138.737 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1393.465290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.465290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.387195 (E_RNA) where: Base-Base interactions energy: -1003.572 where: short stacking energy: -427.027 Base-Backbone interact. energy: 3.140 local terms energy: -393.955333 where: bonds (distance) C4'-P energy: -64.852 bonds (distance) P-C4' energy: -71.396 flat angles C4'-P-C4' energy: -87.873 flat angles P-C4'-P energy: -49.187 tors. eta vs tors. theta energy: -120.647 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1348.854413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.854413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.363766 (E_RNA) where: Base-Base interactions energy: -961.452 where: short stacking energy: -407.921 Base-Backbone interact. energy: -1.661 local terms energy: -387.251411 where: bonds (distance) C4'-P energy: -59.458 bonds (distance) P-C4' energy: -66.767 flat angles C4'-P-C4' energy: -84.977 flat angles P-C4'-P energy: -51.891 tors. eta vs tors. theta energy: -124.159 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1258.621939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.621939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.631073 (E_RNA) where: Base-Base interactions energy: -909.285 where: short stacking energy: -371.480 Base-Backbone interact. energy: -1.203 local terms energy: -349.142206 where: bonds (distance) C4'-P energy: -57.469 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -87.205 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -98.108 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1244.565458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.565458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.747391 (E_RNA) where: Base-Base interactions energy: -878.246 where: short stacking energy: -363.342 Base-Backbone interact. energy: -1.168 local terms energy: -366.332932 where: bonds (distance) C4'-P energy: -71.425 bonds (distance) P-C4' energy: -63.057 flat angles C4'-P-C4' energy: -75.888 flat angles P-C4'-P energy: -44.339 tors. eta vs tors. theta energy: -111.624 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1086.590568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.590568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.008204 (E_RNA) where: Base-Base interactions energy: -778.586 where: short stacking energy: -310.753 Base-Backbone interact. energy: 0.872 local terms energy: -311.294135 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -62.592 flat angles C4'-P-C4' energy: -63.676 flat angles P-C4'-P energy: -50.778 tors. eta vs tors. theta energy: -72.935 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)